2023 |
Puchalska A, Jurczyszyn L, Radny MW, 'Isolated Pb adstructures on Ge(1 0 0) slabs with variable thickness', Materials Science and Engineering: B, 294 (2023) [C1]
The adsorption of an isolated monomer (1 Pb adatom), dimer (2 Pb adatoms), and infinite Pb 1D chain on the Ge(1 0 0) oriented slabs of different thickness are studied using densit... [more]
The adsorption of an isolated monomer (1 Pb adatom), dimer (2 Pb adatoms), and infinite Pb 1D chain on the Ge(1 0 0) oriented slabs of different thickness are studied using density functional theory. It was found that the energetically most favourable atomic configurations of the Pb monomers are independent of the slab thickness. On the other hand, the alternative monomer structure with Pb adatom located between two Ge-up atoms from adjacent dimer rows depends considerably on the slab thickness ¿ the structural and electronic structures of this monomer obtained with the use of 6 and 12 layers slab are very different. The geometry and electronic structure of the parallel inter-dimer-row configuration of Pb on Ge(1 0 0) surface are reliably reproduced by relatively thin asymmetric slabs, however, structural and electronic properties of the perpendicular inter-dimer-row configuration of Pb are quite sensitive to the number of layers in the slab.
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2022 |
Puchalska A, Jurczyszyn L, Racis A, Radny MW, 'Theoretical study of the initial stages of Ba growth on Si(100) substrate', Surface Science, 723 (2022) [C1]
We present theoretical study based on DFT calculations of the initial stages of Ba growth on Si(100) substrate. The obtained results indicate the possibility of coexistence of the... [more]
We present theoretical study based on DFT calculations of the initial stages of Ba growth on Si(100) substrate. The obtained results indicate the possibility of coexistence of the inter-row and intra-row Ba monomers, as predicted by reported earlier STM measurements ¿ the inter-row configuration has only 0.15 eV lower energy than the intra-row system. The detailed analysis of the atomic and electronic structures of both monomers have been performed. It was found that in all cases Ba adatom tends to interact with silicon surface atoms with higher vertical position. Presented study shows that the presence of both types of Ba monomer increases the local chemical reactivity of silicon surface, however this effect is stronger for the inter-row configuration. It was shown that such modification of substrate reactivity influences the form of the further aggregation of Ba adatoms. The obtained results indicate the tendency to formation by adatoms of linear-zigzag chains across the surface dimer rows, which seems to be in the agreement with reported earlier STM data.
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2022 |
Assaf NW, Altarawneh M, Radny M, Oluwoye I, Dlugogorski BZ, 'Probing the chemical reactivity of the B
Diboron trioxide is of interest because of its unique unreactive functionality properties. In this work we have studied ¿ via computational first-principle techniques - the adsorp... [more]
Diboron trioxide is of interest because of its unique unreactive functionality properties. In this work we have studied ¿ via computational first-principle techniques - the adsorption and dissociation mechanisms of two hydrogen chalcogenides, namely water (H2O) and hydrogen sulfide (H2S) molecules, over the B2O3 -I (1 0 1) surface. We show that the water molecules undergo dissociative adsorption over diboron via an activation energy of 39 kJ/mol. Furthermore, desorption of both molecularly adsorbed and dissociated structures of water molecules from the B2O3 -I (1 0 1) surface requires activation energies of 124¿127 kJ/mol. Our investigation on the other hydrogen-chalcogenide compound, i.e. H2S, reveals that diboron trioxide attracts H2S molecules and forms molecular adsorption via sp3 hybridisation between the lone pair electron of the H2S and the empty p orbital of the Bsurf atom without encountering an activation barrier. However, the energy barrier required to dissociate H2S over the B2O3 -I (1 0 1) surface appears exceedingly high at 310 kJ/mol. The present insight resolves the two different behaviours of B2O3 concerning hydrogen chalcogenides reported in the literature. While acting as a water scavenger to generate dissociated radicals, it exhibits an inhibitor characteristic towards the dissociation of H2S molecules, representing an ideal reactor wall coating for desired pure gas phase reactions.
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Nova |
2020 |
Pieczyrak B, Jurczyszyn L, Radny MW, 'Adsorption of O and Cl on Tl/Si(111) Suppressed spin polarization via bilayer formation', Surface Science, 696 (2020) [C1]
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Nova |
2019 |
Hermanowicz M, Koczorowski W, Bazarnik M, Kopciuszynski M, Zdyb R, Materna A, et al., 'Stable bismuth sub-monolayer termination of Bi2Se3', Applied Surface Science, 476 701-705 (2019) [C1]
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Nova |
2019 |
Hermanowicz M, Radny MW, 'Iodine Adsorption on Bi2Se3 Topological Insulator', Physica Status Solidi - Rapid Research Letters, 13 (2019) [C1]
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Nova |
2019 |
Szary MJ, Pieczyrak B, Jurczyszyn L, Radny MW, 'Suppressed and enhanced spin polarization in the 1ML-Pb/Ge(1 1 1)-1 × 1 system', Applied Surface Science, 466 224-229 (2019) [C1]
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Nova |
2019 |
Puchalska A, Jurczyszyn L, Koczorowski W, Czajka R, Radny MW, 'Electronics of Ba adsorbed on Ge(001)', Applied Surface Science, 481 1474-1482 (2019) [C1]
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Nova |
2019 |
Szary MJ, Michalewicz MT, Radny MW, 'Giant spin splitting induced by a symmetry-braking van der Waals interaction', Applied Surface Science, 494 619-626 (2019) [C1]
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Nova |
2018 |
Koczorowski W, Grzela T, Puchalska A, Radny MW, Jurczyszyn L, Schofield SR, et al., 'Higher order reconstructions of the Ge(001) surface induced by a Ba layer', Applied Surface Science, 435 438-443 (2018) [C1]
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Nova |
2018 |
Racis A, Jurczyszyn L, Radny MW, 'Interaction of a single acetophenone molecule with group III-IV elements mediated by Si(001)', Surface Science, 669 169-175 (2018) [C1]
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Nova |
2017 |
Szary MJ, Michalewicz MT, Radny MW, 'Bonding and electronics of the MoTe2/Ge interface under strain', Physical Review B, 95 (2017) [C1]
Understanding the interface formation of a conventional semiconductor with a monolayer of transition-metal dichalcogenides provides a necessary platform for the anticipated applic... [more]
Understanding the interface formation of a conventional semiconductor with a monolayer of transition-metal dichalcogenides provides a necessary platform for the anticipated applications of dichalcogenides in electronics and optoelectronics. We report here, based on the density functional theory, that under in-plane tensile strain, a 2H semiconducting phase of the molybdenum ditelluride (MoTe2) monolayer undergoes a semiconductor-to-metal transition and in this form bonds covalently to bilayers of Ge stacked in the [111] crystal direction. This gives rise to the stable bonding configuration of the MoTe2/Ge interface with the ±K valley metallic, electronic interface states exclusively of a Mo 4d character. The atomically sharp Mo layer represents therefore an electrically active (conductive) subsurface d-like two-dimensional profile that can exhibit a valley-Hall effect. Such system can develop into a key element of advanced semiconductor technology or a novel device concept.
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Nova |
2017 |
Assaf NW, De La Pierre M, Altarawneh MK, Radny MW, Jiang Z-T, Dlugogorski BZ, 'Structure, Stability, and (Non)Reactivity of the Low-Index Surfaces of Crystalline B2O3-I', JOURNAL OF PHYSICAL CHEMISTRY C, 121 11346-11354 (2017) [C1]
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Nova |
2017 |
Assaf NW, Altarawneh M, Radny MW, Al-Nu'airat J, Dlugogorski BZ, 'Formation of environmentally-persistent free radicals (EPFR) on alpha-Al2O3 clusters', RSC ADVANCES, 7 52672-52683 (2017) [C1]
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Nova |
2017 |
Hermanowicz M, Radny MW, 'Topological electronic effects in exfoliated thin films of bismuth telluride', Physica Status Solidi (B) Basic Research, 254 (2017) [C1]
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Nova |
2017 |
Koczorowski W, Grzela T, Puchalska A, Jurczyszyn L, Czajka R, Radny MW, 'Reversible, long-term passivation of Ge(001) by a Ba-induced incorporated phase', Applied Surface Science, 419 305-310 (2017) [C1]
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Nova |
2016 |
Koczorowski W, Puchalska A, Grzela T, Jurczyszyn L, Schofield SR, Czajka R, et al., 'STM and DFT study on formation and characterization of Ba-incorporated phases on a Ge(001) surface', Physical Review B, 93 (2016)
We characterize the incorporation of Ba adatoms into the Ge(001) surface, resulting in the formation of one-dimensional structures with an internal 2×3 periodicity, after the depo... [more]
We characterize the incorporation of Ba adatoms into the Ge(001) surface, resulting in the formation of one-dimensional structures with an internal 2×3 periodicity, after the deposition of Ba atoms at 970 K or at room temperature followed by a 770 K anneal. Scanning tunneling microscopy (STM) data were compared with theoretically simulated STM images generated by density functional theory electronic structure calculations. Excellent agreement between experiment and simulation was found when using an adopted structural model that assumes partial removal of the surface Ge dimers in the [1-10] surface direction and subsequent addition of a single Ba atom to the substrate second layer. Structural assignments for a number of defects observed within regions of the 2×3 reconstruction were also obtained.
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2016 |
Pieczyrak B, Szary M, Jurczyszyn L, Radny MW, 'Spin polarization of two-dimensional electronic gas decoupled from structural asymmetry environment', Physical Review B, 93 (2016)
It is shown, using density functional theory, that a 2D electron gas induced in a monolayer of Pb or Tl adatoms on the Si(111)-1×1 surface is insensitive to the structural asymmet... [more]
It is shown, using density functional theory, that a 2D electron gas induced in a monolayer of Pb or Tl adatoms on the Si(111)-1×1 surface is insensitive to the structural asymmetry of the system and its spin polarization is governed by the interaction between the adlayer and the substrate. It is demonstrated that this interaction changes the in-plane inversion symmetry of the charge distribution within the monolayer and can either suppress [Pb/Si(111)] or enhance [Tl/Si(111)] the adatom intra-atomic spin-orbit effect on a Rashba-Bychkov-type spin splitting.
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2016 |
Warschkow O, Curson NJ, Schofield SR, Marks NA, Wilson HF, Radny MW, et al., 'Reaction paths of phosphine dissociation on silicon (001)', JOURNAL OF CHEMICAL PHYSICS, 144 (2016) [C1]
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Nova |
2016 |
Hermanowicz M, Radny MW, 'Topological electronic states of bismuth selenide thin films upon structural surface defects', Computational Materials Science, 117 76-82 (2016) [C1]
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Nova |
2016 |
Assaf NW, Altarawneh MK, Radny MW, Jiang ZT, Dlugogorski BZ, 'Interaction of Oxygen with a-Rhombohedral Boron (001) Surface', Journal of Physical Chemistry C, 120 5968-5979 (2016) [C1]
This contribution presents a computational account of strong and exothermic interaction of atomic and molecular oxygen with the a(001)B12 surface of boron. Physisorbed oxygen inte... [more]
This contribution presents a computational account of strong and exothermic interaction of atomic and molecular oxygen with the a(001)B12 surface of boron. Physisorbed oxygen interacts weakly with the surface, but the dissociative chemisorption entails considerable exothermicity in the range of 2.47-3.45 eV, depending on the adsorbed sites of the two oxygen atoms. Nonetheless, rupture of dioxygen on the surface involves a sizable intrinsic reaction barrier of 3.40 eV (at 0 K). Such high amount of energy clearly explains the chemical inertness (i.e., the lack of oxidation) of boron at room temperature. However, elevated temperature encountered in real applications of boron, such as cutting machinery, overcomes the high-energy barrier for the dissociative adsorption of molecular oxygen (3.40 eV). A stability T-P phase diagram reveals the spontaneous nature of the substitutional O/a(001)B12 adsorption modes that lead to the formation of diboron trioxide (B2O3) at temperatures and pressure pertinent to practical applications. This finding conclusively collaborates the experimental observation of the formation of the B2O3 phase from adsorption of oxygen on boron. Finally, charge analysis provides an atomic-scale probe for the predicted stability ordering of the considered O/a(001)B12 configurations.
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Nova |
2016 |
Assaf NW, Altarawneh M, Oluwoye I, Radny M, Lomnicki SM, Dlugogorski BZ, 'Formation of Environmentally Persistent Free Radicals on alpha-Al2O3', ENVIRONMENTAL SCIENCE & TECHNOLOGY, 50 11094-11102 (2016) [C1]
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Nova |
2015 |
Koczorowski W, Grzela T, Radny MW, Schofield SR, Capellini G, Czajka R, et al., 'Ba termination of Ge(001) studied with STM', Nanotechnology, 26 155701-155701 (2015) [C1]
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Nova |
2015 |
Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Thermodynamic stability and structure of cuprous chloride surfaces: A DFT investigation', Physical Chemistry Chemical Physics, 17 7038-7045 (2015) [C1]
Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown th... [more]
Density functional theory together with ab initio atomistic thermodynamics has been utilized to study the structures and stabilities of the low index CuCl surfaces. It is shown that the Cl-terminated structures are more stable than the Cu-terminated configurations, and that the defective CuCl(110)-Cu structure is more stable than the stoichiometric CuCl(110) surface. The equilibrium shape of a cuprous chloride nanostructure terminated by low-index CuCl surfaces has also been predicted using a Wulff construction. It was found that the (110) facets dominate at low chlorine concentration. As the chlorine concentration is increased, however, the contributions of the (100) and (111) facets to the Wulff construction also increase giving the crystal a semi-prism shape. At high chlorine concentration, and close to the rich limit, the (111) facets were found to be the only contributors to the Wulff construction, resulting in prismatic nanocrystals.
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Nova |
2015 |
Racis A, Jurczyszyn L, Bazarnik M, Koczorowski W, Wykrota A, Czajka R, Radny MW, 'Self-organisation of inorganic elements on Si(001) mediated by pre-adsorbed organic molecules', Physical Chemistry Chemical Physics, 17 23783-23794 [C1]
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Nova |
2015 |
Koczorowski W, Puchalska A, Grzela T, Radny MW, Jurczyszyn L, Schofield SR, et al., 'Initial growth of Ba on Ge(001): An STM and DFT study', PHYSICAL REVIEW B, 91 (2015) [C1]
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Nova |
2015 |
Smith PV, Belcher DR, Radny MW, Jurczyszyn L, Schofield SR, Warschkow O, 'Water-Induced, Spin-Dependent Defects on the Silicon (001) Surface', JOURNAL OF PHYSICAL CHEMISTRY C, 119 11612-11618 (2015) [C1]
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Nova |
2014 |
Smith PV, Radny MW, Ali Shah G, 'Density functional study of the Ge(111)c(2 x 8) surface using the modified Becke-Johnson exchange potential with LDA correlation and spin-orbit interactions', RSC Advances, 4 48245-48253 (2014) [C1]
We show that the MBJLDA exchange and correlation potential proposed by Tran and Blaha for bulk materials [Phys. Rev. Lett. 2009, 102, 226401], combined with spin-orbit interaction... [more]
We show that the MBJLDA exchange and correlation potential proposed by Tran and Blaha for bulk materials [Phys. Rev. Lett. 2009, 102, 226401], combined with spin-orbit interactions and LDA pseudopotentials within the plane wave density functional method, accurately reproduces the electronic structure and photoemission data of the complex Ge(111)c(2 x 8) surface without requiring any energy shifts. The MBJLDA + SO calculations also enable the nature of the states comprising the various photoemission bands to be unambiguously determined. Coupled with earlier studies, these results indicate that this new approach provides an accurate and computationally viable method for investigating semiconductor surfaces.
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Nova |
2014 |
Grzela T, Koczorowski W, Capellini G, Czajka R, Radny MW, Curson N, et al., 'Interface and nanostructure evolution of cobalt germanides on Ge(001)', JOURNAL OF APPLIED PHYSICS, 115 (2014) [C1]
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Nova |
2014 |
Shah GA, Radny MW, Smith PV, 'Electronic effects of isolated halogen atoms on the Ge(001) surface', Surface Science, 627 49-56 (2014) [C1]
The asymmetric slab approach and density functional theory (DFT) are used to discuss the interaction of isolated halogen atoms (F, Cl, Br and I) with the Ge(001)c(4 × 2) surface. ... [more]
The asymmetric slab approach and density functional theory (DFT) are used to discuss the interaction of isolated halogen atoms (F, Cl, Br and I) with the Ge(001)c(4 × 2) surface. For each adsorbate on thick slabs we find two stable adatomconfigurations separated by ~0.1 eV. In both configurations, the unsaturated dangling bonds (DB) of the chemisorbed dimers are fully charged due to the interaction of the DB-derived surface stateswith the bulk states. This behavior is found to be insensitive towhether the calculations are performed using standard groundstate DFT, or DFT supplemented by MBJLDA and spin-orbit corrections to produce an accurate surface electronic structure and energy gap. On chemisorbed ultrathin Ge slabs, however, these unsaturated DB's are empty for the lowest energy configurations. This results in different geometries and energetics for the chemisorbed dimers. A detailed analysis of the predicted scanning tunneling microscopy images of halogen-chemisorbed surfaces is also presented. It is predicted that the halogen atoms may image darkly, yielding filled-state images similar to that of the clean surface, while the empty-state images should be noticeably different. © 2014 Elsevier B.V. All rights reserved.
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Nova |
2014 |
Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Stockenhuber M, et al., 'Water formation via HCl oxidation on Cu(100)', APPLIED SURFACE SCIENCE, 299 156-161 (2014) [C1]
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Nova |
2014 |
Puchalska A, Jurczyszyn L, Stankiewicz B, Radny MW, 'Isolated benzene and dichlorobenzene on the Ge(1 0 0)-c(4 × 2) surface', Applied Surface Science, 304 96-102 (2014) [C1]
Adsorption of isolated benzene and dichlorobenzene molecules on the Ge(1 0 0) surface is studied based on total energy and electronic structure density functional theory calculati... [more]
Adsorption of isolated benzene and dichlorobenzene molecules on the Ge(1 0 0) surface is studied based on total energy and electronic structure density functional theory calculations. It is found that the most stable configuration for benzene on Ge(1 0 0) is the symmetric on-top single dimer bonding structure, with the asymmetric tight bridge configuration being the second lowest energy geometry. This is in contrast to benzene on Si(1 0 0) where the asymmetric tight bridge structure is the most stable structure. For dichlorobenzene on Ge(1 0 0) it is found that the on-top single dimer bonding structure is the most stable. We also show that while the stability of the adsorbed dichlorobenzene is significantly enhanced with respect to the adsorbed benzene on Ge(1 0 0), presumably due to the presence of the chlorine atoms, its electronic structure is similar to that in the gas phase. The latter was found to be similar to the weakly interacting benzene molecule with Ge(1 0 0). . © 2014 Elsevier B.V. All rights reserved.
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Nova |
2014 |
Smith PV, Radny MW, Shah GA, 'Surface Electronic Structure Calculations Using the MBJLDA Potential: Application to Si(111) 2 3 1', JOURNAL OF COMPUTATIONAL CHEMISTRY, 35 1248-1254 (2014) [C1]
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Nova |
2014 |
Shah GA, Radny MW, Smith PV, 'Initial Stages of Oxygen Chemisorption on the Ge(001) Surface', JOURNAL OF PHYSICAL CHEMISTRY C, 118 15795-15803 (2014) [C1]
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Nova |
2014 |
Smith PV, Belcher DR, Ponomarenko O, Saraireh SA, Radny MW, 'Interaction of acetone with the Ge(001) surface', RSC ADVANCES, 4 12672-12679 (2014) [C1]
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Nova |
2013 |
Puchalska A, Racis A, Jurczyszyn L, Radny MW, 'Structural and electronic properties of chain-like structures formed by mixed PbAl dimers on Si(001) - Computational DFT study', SURFACE SCIENCE, 608 188-198 (2013) [C1]
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Nova |
2013 |
Smith PV, Radny MW, Shah GA, 'An improved density functional theory description of the Ge(100)c(4 x 2) surface using the MBJLDA xc potential and spin-orbit interactions', JOURNAL OF PHYSICS-CONDENSED MATTER, 25 (2013) [C1]
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Nova |
2013 |
Schofield SR, Warschkow O, Belcher DR, Rahnejat KA, Radny MW, Smith PV, 'Phenyl Attachment to Si(001) via STM Manipulation of Acetophenone', The Journal of Physical Chemistry Part C: Nanomaterials and Interfaces, 117 5736-5741 (2013) [C1]
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Nova |
2012 |
Belcher DR, Radny MW, Schofield SR, Smith PV, Warschkow O, 'Guided self-assembly of metal atoms on silicon using organic-molecule templating', Journal of the American Chemical Society, 134 15312-15317 (2012) [C1]
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Nova |
2012 |
Smith PV, Hermanowicz M, Shah GA, Radny MW, 'Spin-orbit and modified Becke-Johnson potential effects on the electronic properties of bulk Ge: A density functional theory study', Computational Materials Science, 54 37-42 (2012) [C1]
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Nova |
2012 |
Shah GA, Radny MW, Smith PV, Schofield SR, 'Slab thickness effects for the clean and adsorbed Ge(001) surface with comparison to Si(001)', Journal of Physical Chemistry C, 116 6615-6622 (2012) [C1]
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Nova |
2011 |
Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Chlorination of the Cu(110) surface and copper nanoparticles: A density functional theory study', Journal of Physical Chemistry C, 115 13412-13419 (2011) [C1]
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Nova |
2011 |
Suleiman IA, Mackie JC, Kennedy EM, Radny MW, Dlugogorski BZ, 'Quantum chemical study of copper (II) chloride and the Deacon reaction', Chemical Physics Letters, 501 215-220 (2011) [C1]
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Nova |
2011 |
Smith PV, Warschkow O, Radny MW, Schofield SR, Belcher DR, 'Dimer pinning and the assignment of semiconductor-adsorbate surface structures', Journal of Chemical Physics, 134 (2011) [C1]
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Nova |
2011 |
Jurczyszyn L, Radny MW, Smith PV, 'Pb chain-like structures on the clean Si(001) surface - A DFT study', Surface Science, 605 1881-1888 (2011) [C1]
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Nova |
2011 |
Warschkow O, Belcher DR, Radny MW, Schofield SR, Smith PV, 'Acetic acid on silicon (001): An exercise in chemical analogy', Physical Review B, 84 153302 (2011) [C1]
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Nova |
2011 |
Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'An equilibrium ab initio atomistic thermodynamics study of chlorine adsorption on the Cu(001) surface', Physical Chemistry Chemical Physics, 13 10306-10311 (2011) [C1]
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Nova |
2010 |
Suleiman IA, Radny MW, Gladys MJ, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Interaction of Chlorine and Oxygen with the Cu(100) Surface', The Journal of Physical Chemistry C, 114 19048-19054 (2010) [C1]
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Nova |
2010 |
Shah GA, Radny MW, Smith PV, Schofield SR, Curson NJ, 'Electronic effects of single H atoms on Ge(001) revisited', Journal of Chemical Physics, 133 014703 (2010) [C1]
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Nova |
2010 |
Warschkow O, Marks NA, Schofield SR, Radny MW, Smith PV, McKenzie DR, 'Comment on 'Transformation of C-type defects on Si (1 0 0) - 2 x 1 surface at room temperature STM/STS study [Surf. Sci. 602 (2008) 2835]'', Surface Science, 604 235-236 (2010) [C1]
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Nova |
2010 |
Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, et al., 'Adsorption of 2-chlorophenol on Cu2O(111)-CuCUS: A first-principles density functional study', Applied Surface Science, 256 4764-4770 (2010) [C1]
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Nova |
2010 |
Radny MW, Smith PV, Jurczyszyn L, 'Adsorption-enhanced reactivity of the In/Si(001) system', Physical Review B, 81 085424 (2010) [C1]
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Nova |
2009 |
Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, et al., 'A first-principles density functional study of chlorophenol adsorption on Cu2O(110):CuO', Journal of Chemical Physics, 130 184505 (2009) [C1]
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Nova |
2009 |
Belcher DR, Schofield SR, Warschkow O, Radny MW, Smith PV, 'Carbonyl mediated attachment to silicon: Acetaldehyde on Si(001)', Journal of Chemical Physics, 131 104707 (2009) [C1]
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Nova |
2009 |
Radny MW, Shah GA, Schofield SR, Smith PV, Curson NJ, 'Reply to Comment on 'Valence Surface Electronic States on Ge(001)'', Physical Review Letters, 103 189702 (2009) [C3]
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Nova |
2009 |
Warschkow O, Gao I, Schofield SR, Belcher DR, Radny MW, Saraireh S, Smith PV, 'Acetone on silicon (001): Ambiphilic molecule meets ambiphilic surface', Physical Chemistry Chemical Physics, 11 2747-2759 (2009) [C1]
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Nova |
2008 |
Warschkow O, Schofield SR, Marks NA, Radny MW, Smith PV, McKenzie DR, 'Water on silicon (001): C defects and initial steps of surface oxidation', Physical Review B: Condensed Matter and Materials Physics, 77 (2008) [C1]
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Nova |
2008 |
Radny MW, Shah GA, Smith PV, Schofield SR, Curson NJ, 'Electronic effects induced by single hydrogen atoms on the Ge(001) surface', Journal of Chemical Physics, 128 244707/1-244707/8 (2008) [C1]
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Nova |
2008 |
Radny MW, Shah GA, Schofield SR, Smith PV, Curson NJ, 'Valence surface electronic states on Ge(001)', Physical Review Letters, 100 246807/1-246807/4 (2008) [C1]
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Nova |
2008 |
Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, '2-chlorophenol adsorption on Cu(100): First-principles density functional study', Surface Science, 602 1554-1562 (2008) [C1]
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Nova |
2008 |
Saraireh S, Smith PV, Radny MW, Schofield SR, King BV, 'Interaction of acetone with the Si(0 0 1) surface', Surface Science, 602 3484-3498 (2008) [C1]
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Nova |
2008 |
Altarawneh M, Radny MW, Smith PV, Mackie JC, Kennedy EM, Dlugogorski BZ, 'Adsorption of chlorophenol on the Cu(111) surface: A first-principles density functional theory study', Applied Surface Science, 254 4218-4224 (2008) [C1]
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Nova |
2007 |
Ponomarenko O, Radny MW, Smith PV, 'Clean and metal-doped bundles of boron-carbide nanotubes: A density functional study', Physical Review B - Condensed Matter and Materials Physics, 76 1-13 (2007) [C1]
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Nova |
2007 |
Radny MW, Smith PV, Reusch TCG, Warschkow O, Marks NA, Wilson HF, et al., 'Single hydrogen atoms on the Si(001) surface', Physical Review B - Condensed Matter and Materials Physics, 76 1-13 (2007) [C1]
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Nova |
2007 |
Radny MW, Kawazoe Y, 'Structure and stability of the Frank-Kasper W@Si12, and Ti@Si15 and Ti@Si16 clusters', Materials Transactions, 48 745-747 (2007) [C1]
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2007 |
Belcher DR, Radny MW, King BV, 'Structure and stability of small bimetallic Al-based clusters: An ab initio DFT study', Materials Transactions, 48 689-692 (2007) [C1]
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2007 |
Reusch TCG, Radny MW, Smith PV, Warschkow O, Marks NA, Curson NJ, et al., 'Single phosphorus atoms in Si(001): Doping-induced charge transfer into isolated Si dangling bonds', Journal of Physical Chemistry C, 111 6428-6433 (2007) [C1]
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2007 |
Schofield SR, Saraireh S, Smith PV, Radny MW, King BV, 'Organic bonding to silicon via a carbonyl group: New insights from atomic-scale images', Journal of the American Chemical Society, 129 11402-11407 (2007) [C1]
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Nova |
2007 |
Radny MW, Smith PV, Reusch TCG, Warschkow O, Marks NA, Shi HQ, et al., 'Single P and As dopants in the Si(001) surface', Journal of Chemical Physics, 127 1-9 (2007) [C1]
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Nova |
2007 |
Reusch TCG, Warschkow O, Radny MW, Smith PV, Marks NA, Curson NJ, et al., 'Doping and STM tip-induced changes to single dangling bonds on Si(0 0 1)', Surface Science, 601 4036-4040 (2007) [C1]
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Nova |
2007 |
Saraireh SA, Schofield SR, Smith PV, Radny MW, King BV, 'Towards hybrid silicon-organic molecular electronics: The stability of acetone on the Si(0 0 1) surface', Surface Science, 601 5757-5761 (2007) [C1]
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Nova |
2006 |
Cereda S, Montalenti F, Cogoni M, Branduardi D, Radny MW, Smith PV, Miglio L, 'Binding sites for SiH2/Si(0 0 1): A combined ab initio, tight-binding, and classical investigation', Surface Science, 600 4445-4453 (2006) [C1]
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Nova |
2006 |
Ponomarenko O, Radny MW, Smith PV, 'Small-radius clean and metal-doped boron carbide nanotubes: A density functional study', Physical Review B, 74 (2006) [C1]
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Nova |
2006 |
Wilson HF, Warschkow O, Marks NA, Curson NJ, Schofield SR, Reusch TCG, et al., 'Thermal dissociation and desorption of PH3 on Si(001): A reinterpretation of spectroscopic data', Physical Review B, 74 (2006) [C1]
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2006 |
Schofield SR, Curson NJ, Warschkow O, Marks NA, Wilson HF, Simmons MY, et al., 'Phosphine dissociation and diffusion on Si(001) observed at the atomic scale', Journal of Physical Chemistry B, 110 3173-3179 (2006) [C1]
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Nova |
2006 |
Radny MW, Smith PV, Reusch TCG, Warschkow O, Marks NA, Wilson HF, et al., 'Importance of charging in atomic resolution scanning tunneling microscopy: Study of a single phosphorus atom in a Si(001) surface', Physical Review B, 74 (2006) [C1]
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Nova |
2005 |
Ponomarenko O, Radny MW, Smith PV, 'Structure and energetics of hydrogenated and dehydrogenated carbon tori', Carbon, 43 1165-1173 (2005) [C1]
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2005 |
Shi H, Radny MW, Smith PV, 'Atomic and electronic structure of the Si(001)-Rb chemisorption system at 0.5 and 1.0 monolayer coverage', Physical Review B, 71 (2005) [C1]
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2005 |
Warschkow O, Wilson HF, Marks NA, Schofield SR, Curson NJ, Smith PV, et al., 'Phosphine adsorption and dissociation on the Si(001) surface: An ab initio survey of structures', Physical Review B, 72 (2005) [C1]
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Nova |
2005 |
McDonell TL, Marks NA, Warschkow O, Wilson HF, Smith PV, Radny MW, 'Molecular dissociation of group-V hydrides on Si(001)', Physical Review B, 72 4 (2005) [C1]
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Nova |
2005 |
Shi H, Radny MW, Smith PV, 'Atomic and electronic structure of the Si(001)2x1-Li chemisorption system at 1.0 monolayer coverage', Surface Science, 574 233-243 (2005) [C1]
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Nova |
2004 |
Warschkow O, Marks N, Schofield SR, Curson N, Smith PV, Radny MW, et al., 'Phosphine dissociation on the Si(001) surface', PHYSICAL REVIEW LETTERS, 93 Art.No. 226102 (2004) [C1]
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Nova |
2004 |
Shi H, Radny MW, Smith PV, 'Atomic and electronic structure of the Si(001)2 x 1-K surface', SURFACE SCIENCE, 561 215-226 (2004) [C1]
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Nova |
2004 |
Ponomarenko O, Radny MW, Smith PV, 'Energetics of finite, clean and hydrogenated silicon nanotubes', SURFACE SCIENCE, 562 257-268 (2004) [C1]
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2004 |
Shi H, Radny MW, Smith PV, 'Atomic and electronic stucture of the Si(001)2x2-Li chemisorption system at 0.5 monolayer coverage', PHYSICAL REVIEW B, 69 Art.No 235328 (2004) [C1]
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Nova |
2004 |
Shi H, Radny MW, Smith PV, 'Atomic and electronic structure of the K/Si(111)v3xv3R30°-B chemisorption system', Physical Review B, 70 - (2004) [C1]
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Nova |
2004 |
Radny MW, Duval AB, 'Perception and effectiveness of an eGrade online tutorial/assessment scheme in introductory physics courses', CAL laborate, 19-23 (2004) [C3] |
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2003 |
Que J-Z, Radny MW, Smith PV, 'Evaluation of different models for the dissociation of silane on the Si(111)7 x 7 surface using the extended Brenner empirical potential', Surface Science, 540 265-273 (2003) [C1]
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Nova |
2003 |
Shi HQ, Radny MW, Smith PV, 'Boron segregation on the Si(111)root 3x root 3R30 degrees surface', SURFACE REVIEW AND LETTERS, 10 201-205 (2003)
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2003 |
Shi H, Radny MW, Smith PV, 'Boron segregation on the Si(111) v3 × v3-R30° surface', Surface Review and Letters, 10 201-205 (2003)
In this paper we report the results of calculations of the energies associated with the segregation of boron on the Si(111)v3 × v3R30° surface. These calculations have been carrie... [more]
In this paper we report the results of calculations of the energies associated with the segregation of boron on the Si(111)v3 × v3R30° surface. These calculations have been carried out using the plane wave pseudopotential density functional code fhi98md in a periodic slab formalism. The segregation energy is predicted to be -0.77 eV. This prediction is intermediate between the "experimentally determined" values of -0.33 eV and -0.48 eV, and the values of -1.83 eV and -2.10 eV determined from AM1 cluster calculations. Additional information has been obtained by performing ab initio density functional cluster calculations using the Gaussian98 code. These latter results indicate that the AM1 calculations significantly overestimate the segregation energy of boron on the Si(111)v3 × v3-R30° surface. They also provide strong support for the fhi98md calculations.
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2003 |
Ponomarenko O, Radny MW, Smith PV, 'Energetics and stability within the microscopic, empirical model for finite, open-ended, single-walled carbon nanotubes', Physics Letters A: General, Atomic and Solid State Physics, 310 203-206 (2003) [C1]
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Nova |
2003 |
Ponomarenko O, Radny MW, Smith PV, Seifert G, 'Properties of boron carbide nanotubes: Density-functional-based tight-binding calculations', Physical Review B: Condensed Matter and Materials Physics, 67 - (2003) [C1]
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Nova |
2002 |
Radny MW, 'Kleiber and Planck: The missing link?', SCIENCE, 298 59-60 (2002)
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2002 |
Shi HQ, Radny MW, Smith PV, 'Electronic structure of the Si(111)v3xv3R30°-B surface', Physical Review B - Condensed Matter and Materials Physics, 66 853291-853298 (2002)
The plane-wave pseudopotential density functional theory (DFT) package FHI98MD has been used to optimize the geometry of the Si(111) v3xv3R30°-B(S5) configuration. The resultant g... [more]
The plane-wave pseudopotential density functional theory (DFT) package FHI98MD has been used to optimize the geometry of the Si(111) v3xv3R30°-B(S5) configuration. The resultant geometry has been found to be in excellent agreement with recent experimental results. By calculating the band structure for the B(S5) configuration and carefully analyzing the nature of the wave functions in the vicinity of the Fermi energy, we have been able to identify the surface states along the various symmetry directions of the surface Brillouin zone (SBZ). The overall dispersion of both the occupied and unoccupied surface state bands is found to be in excellent agreement with the angle-resolved photoemission data. The theoretical calculations also predict the occurrence of two occupied surface state bands at the G and M points of the SBZ. The splitting of these bands is predicted to be 0.27 eV and 0.35 eV, respectively, in good agreement with experiment.
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2002 |
Shi HQ, Radny MW, Smith PV, 'Electronic structure of the Si(111)root 3x root 3R30 degrees-B surface', PHYSICAL REVIEW B, 66 (2002)
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2001 |
Wang S, Radny MW, Smith PV, 'First-principles electronic structure studies for the cluster modeled Si/Si(111) chemisorption system', Journal of Chemical Physics, 114 436-444 (2001) [C1]
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2000 |
Que J-Z, Radny MW, Smith PV, Dyson AJ, 'Application of the extended Brenner potential to the Si(111) 7 x 7: H system I: cluster calculations', Surface Science, 444 123-139 (2000) [C1]
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2000 |
Que J-Z, Radny MW, Smith PV, 'Application of the extended Brenner potential to the Si(111)7 x 7:H system II: periodic calculations', Surface Science, 444 140-155 (2000) [C1]
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2000 |
Schofield SR, Radny MW, Smith PV, 'Energetics of single- and double-layer steps on the Si(001)2X1 surface calculated using the extended Brenner empirical potential', PHYSICAL REVIEW B, 62 10199-10206 (2000) [C1]
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1999 |
Que J-Z, Radny MW, Smith PV, 'Empirical Potential study of the dissociative chemisorption of Si2H6 on the Si(001)2x1 Surface', Physical Review B, 60 8686-8694 (1999) [C1]
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1999 |
Wang S, Radny MW, Smith PV, 'Mechanisms for the stability of Al and B adatoms on the Si(111)Root3xRoot3 R30 surface', Physical Review B, 59 1594-1597 (1999) [C1]
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1998 |
Wang S, Radny MW, Smith PV, 'Hydrogen chemisorption on the Si(111) Sqrt 3 x Sqrt 3 R30?-Al, -Ga, -B surfaces: an ab initio HF/DFT molecular orbital modelling using atomic clusters', Computational Materials Science, 10 99-104 (1998) [C1] |
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1998 |
Wang S, Radny MW, Smith PV, 'Ab initio HF/DFT studies of the chemisorption of hydrogen on the cluster simulated Si (111)-(Sqrt 3 x Sqrt 3)R30?-Al and -Ga surfaces', Surface Science, 396 40-51 (1998) [C1]
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1997 |
Wang SW, Radny MW, Smith PV, 'Segregation of boron on the cluster-modeled Si(111)root 3x root 3R30 degrees-B hydrogenated surface', PHYSICAL REVIEW B, 56 3575-3578 (1997)
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1997 |
Wang SW, Radny MW, Smith PV, 'Ab initio cluster calculations of the chemisorption of hydrogen on the Si(111)root 3x root 3R30 degrees-B surface', SURFACE SCIENCE, 394 235-249 (1997)
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1997 |
Que JZ, Radny MW, Smith PV, 'Hartree-Fock-DFT cluster calculations of the Si(111)7x7:H system', SURFACE SCIENCE, 391 161-175 (1997)
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1997 |
Wang S, Radny M, Smith P, 'Segregation of boron on the cluster-modeled-B hydrogenated surface', Physical Review B - Condensed Matter and Materials Physics, 56 3575-3578 (1997)
First-principles all-electron density-functional-theory cluster calculations have been performed to investigate the chemisorption of atomic hydrogen on the cluster-modeled (Formul... [more]
First-principles all-electron density-functional-theory cluster calculations have been performed to investigate the chemisorption of atomic hydrogen on the cluster-modeled (Formula presented)-B surface. It has been found that a boron atom will most likely occupy a subsurface substitutional (Formula presented) site at low hydrogen coverages (¿0.67 ML), but appear as an adatom at an on-top site directly above one of the first-layer silicon atoms for hydrogen exposures greater than (Formula presented). © 1997 The American Physical Society.
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1997 |
Wang SW, Radny MW, Smith PV, 'Boron, hydrogen and silicon adatoms on the Si(111) surface: An ab initio Hartree-Fock/density functional cluster study', JOURNAL OF PHYSICS-CONDENSED MATTER, 9 4535-4547 (1997)
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1996 |
Radny MW, Smith PV, Cao PL, 'Chemisorption of fluorine onto the cluster modelled Si(111)7X7 surface: An ab initio Hartree-Fock/DFT study', SURFACE SCIENCE, 351 75-86 (1996)
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1996 |
Radny MW, Smith PV, Cao PL, 'An ab initio Hartree-Fock/density functional study of the cluster simulated Si(111)7x7:Cl adsorption system', SURFACE SCIENCE, 365 15-28 (1996)
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1996 |
Stephenson PCL, Radny MW, Smith PV, 'A modified Stillinger-Weber potential for modelling silicon surfaces', SURFACE SCIENCE, 366 177-184 (1996)
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1996 |
Que JZ, Radny MW, Smith PV, 'High exposure hydrogen chemisorption on the Si(111)7x7 surface: A semiempirical cluster study', JOURNAL OF PHYSICS-CONDENSED MATTER, 8 4205-4222 (1996)
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1995 |
RADNY MW, SMITH PV, 'AN AB-INITIO HARTREE-FOCK STUDY OF THE B/SI(001)2X1 ADSORPTION SYSTEM', VACUUM, 46 419-423 (1995)
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1994 |
RADNY MW, SMITH PV, 'HALF MONOLAYER AND MONOLAYER CHEMISORPTION OF FLUORINE ON THE SILICON(002) 2X2 SURFACE', SURFACE SCIENCE, 301 97-104 (1994)
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1994 |
RADNY MW, SMITH PV, 'A SLAB-MINDO STUDY OF HALF MONOLAYER AND MONOLAYER CHEMISORPTION OF CHLORINE ON THE SILICON(001) SURFACE', SURFACE SCIENCE, 319 232-242 (1994)
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1994 |
RADNY MW, SMITH PV, 'CHEMISORPTION OF FLUORINE ON THE SILICON(001)2X1 SURFACE', VACUUM, 45 293-296 (1994)
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1992 |
RADNY M, 'DYNAMIC EFFECTS ON IMAGE-INDUCED SURFACE RESONANCES AT NEARLY-FREE-ELECTRON METAL-SURFACES', PHYSICAL REVIEW B, 45 12015-12018 (1992)
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1992 |
KARPOWICZ A, RADNY M, 'METAL POLYMER VACUUM INTERFACE FORMATION IN THE HIGH STATIC ELECTRIC-FIELD', ACTA PHYSICA POLONICA A, 81 315-323 (1992)
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1992 |
RADNY M, KARPOWICZ A, 'METAL POLYMER METAL SYSTEM IN THE HIGH STATIC ELECTRIC-FIELD', ACTA PHYSICA POLONICA A, 81 325-331 (1992)
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1991 |
RADNY M, 'DIFFRACTION EFFECTS AND IMAGE INDUCED SURFACE RESONANCES FOR SIMPLE METAL-SURFACES', SURFACE SCIENCE, 247 143-152 (1991)
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1991 |
RADNY M, 'ELECTRONIC SURFACE-STATES WITHIN A NEW PHASE-SHIFT MULTIPLE-SCATTERING GREEN-FUNCTION APPROACH', JOURNAL OF PHYSICS-CONDENSED MATTER, 3 5525-5541 (1991)
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1990 |
RADNY M, 'IMAGE INDUCED SURFACE RESONANCE OF CLEAN (001) AND (111) SURFACE OF ALUMINUM', SURFACE SCIENCE, 231 43-51 (1990)
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1990 |
RADNY M, 'THE IMAGE POTENTIAL AND RESONANT ELECTRON-STATES FOR NEARLY-FREE-ELECTRON METAL-SURFACES', PROGRESS IN SURFACE SCIENCE, 35 67-70 (1990)
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1990 |
RADNY M, 'GREEN-FUNCTION AND PHASE-SHIFT MULTIPLE-REFLECTION THEORY FOR ELECTRONIC SURFACE-STATES', JOURNAL OF PHYSICS-CONDENSED MATTER, 2 4661-4665 (1990)
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1989 |
RADNY M, KRYSTOF W, 'IMAGE EFFECTS IN THE FIELD-IONIZATION PHENOMENON', SURFACE SCIENCE, 213 270-276 (1989)
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Nova |
1987 |
STESLICKA M, RADNY M, PERKAL Z, JURCZYSZYN L, 'SURFACE-STATE BEHAVIOR GENERATED BY THE ELECTRIC-FIELD PLUS IMAGE POTENTIAL', SOLID STATE COMMUNICATIONS, 61 681-684 (1987)
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Nova |
1986 |
STESLICKA M, RADNY M, DAVISON SG, 'EFFECTIVE-RANGE APPROXIMATION FOR SURFACE-STATES IN ONE DIMENSION', PHYSICAL REVIEW B, 34 5205-5207 (1986)
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1984 |
STESLICKA M, RADNY M, 'SURFACE-STATES AND ADSORPTION IN AN EXTERNAL ELECTRIC-FIELD', JOURNAL DE PHYSIQUE, 45 65-70 (1984) |
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1984 |
STESLICKA M, RADNY M, 'LOCALIZED ELECTRONIC STATES NEAR THE OXIDED CRYSTAL-SURFACE', PHYSICA B & C, 124 239-246 (1984)
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