FAVORABLE SILICA MONOLAYER STRUCTURES ON THEMo(112)SURFACE

I. N. Yakovkin ()
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I. N. Yakovkin: Institute of Physics of National Academy of Sciences of Ukraine, Prospect Nauki 46, Kiev 03028, Ukraine

Surface Review and Letters (SRL), 2005, vol. 12, issue 03, 449-456

Abstract: Favored structures ofSiOnmonolayers onMo(112)surface have been studied using the total energy minimization technique based on DFT semirelativistic approach. In the[SiO4]complexes, which form thec(2 × 2)silica structure on theMo(112), the bonding of theSiatoms with the surface is accomplished through the oxygen atoms. The structure with a symmetric position of oxygen atoms has been found to be the most favorable. In this structure, two oxygen atoms occupy bridge-on-row sites on theMo(112)surface, withSiatoms between them, while oxygen atoms in the troughs appear not in expected threefold sites, but adjust their positions along the middle lines of the troughs. Estimated main phonon frequency and density of states for the symmetric[SiO4]structure agree well with experimental results.

Keywords: Silica adsorbed layers; low-index transition metal surfaces; molybdenum; DFT; simulations; 68.35.Bs; 71.15.-m; 68.43.Bc; 68.43.Fg; 73.20.At; 73.30.+y (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0218625X05007281

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