The structure of the oxygen induced (1×5) reconstruction of V(100)
| Autor: | Georg Kresse, C. Konvicka, Raimund Podloucky, Peter Varga, E.L.D. Hebenstreit, Michael Schmid, Wolfgang Bergermayer, R. Koller |
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| Rok vydání: | 2001 |
| Předmět: |
Langmuir
Ab initio chemistry.chemical_element Surfaces and Interfaces Condensed Matter Physics Oxygen Surfaces Coatings and Films law.invention Molecular dynamics Transition metal chemistry law Ab initio quantum chemistry methods Materials Chemistry Physical chemistry Scanning tunneling microscope Surface reconstruction |
| Zdroj: | Surface Science. 480:11-24 |
| ISSN: | 0039-6028 |
| DOI: | 10.1016/s0039-6028(01)00978-5 |
| Popis: | The adsorption of 2.4 Langmuir oxygen on V(1 1 0) induces a c(6×2) reconstruction with an oxygen coverage of 0.5 ML. Its structure was determined using STM, quantitative LEED and ab initio density functional calculations in combination with molecular dynamics. Driven by the strong vanadium–oxygen bonding, the vanadium atoms at the surface are significantly rearranged compared to their bulk positions. The reconstructed geometry offers threefold and fourfold coordinated hollow sites, which are partially occupied by oxygen. The large set of structural data derived from LEED I–V analysis (RPe=0.11) and ab initio calculations, as well as the experimental and simulated STM images agree well. Additionally the structure of clean V(1 1 0) was determined. |
| Databáze: | OpenAIRE |
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