The structure of the oxygen induced c(6x2) reconstruction of V(110)

R. Koller1, W. Bergermayer2, G. Kresse3, C. Konvicka1, M. Schmid1, J. Redinger4, R. Podloucky2 and P. Varga1

1Institut für Allgemeine Physik, Technische Universität Wien, A-1040 Wien, Austria
2Institut für Physikalische Chemie, Universität Wien, A-1090 Wien, Austria
3Institut für Materialphysik, Universität Wien, A-1090 Wien, Austria
4Center for Computational Materials Science and Institut für Allgemeine Physik, Technische Universität Wien, A-1060 Wien, Austria

Surf. Sci. 512 (2002) 16-28

The adsorption of 2.4 Langmuir oxygen on V(110) induces a c(6x2) reconstruction for a 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 the bulk positions. The reconstructed geometry offers three-fold and four-fold 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. The structure of clean V(110) was also determined.

Corresponding author: P. Varga (varga< encoded email address >).

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