Title of article
The structure of the oxygen-induced c(6×2) reconstruction of V(1 1 0)
Author/Authors
Koller، نويسنده , , R. and Bergermayer، نويسنده , , Larry W. and Kresse، نويسنده , , G. and Konvicka، نويسنده , , John C. and Schmid، نويسنده , , M. and Redinger، نويسنده , , J. and Podloucky، نويسنده , , R. and VARGA، نويسنده , , P.، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2002
Pages
13
From page
16
To page
28
Abstract
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.
Keywords
Surface relaxation and reconstruction , Low index single crystal surfaces , Low energy electron diffraction (LEED) , vanadium , Density functional calculations , Scanning tunneling microscopy , Oxygen
Journal title
Surface Science
Serial Year
2002
Journal title
Surface Science
Record number
1681222
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