Surface core-level shift of an oxygen-adsorbed W(110) surface

被引：3

作者：

Oguchi, T ^{[1
]}

机构：

[1] Hiroshima Univ, ADSM, Dept Quantum Matter, Higashihiroshima 7398526, Japan

来源：

SURFACE SCIENCE | 1999年 / 438卷 / 1-3期

关键词：

first-principles calculation; FLAPW method; local density approximation; oxidation; surface core-level shift; surface structure; tungsten;

D O I：

10.1016/S0039-6028(99)00549-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The (1x1) structure observed in the oxygen-atom adsorbed W(110) surface is studied by using the all-electron atomic-force full-potential linear augmented plane wave approach. The optimized surface geometry including the oxygen adatoms and the surface W atoms is consistent with a recent X-ray photoelectron diffraction (XPD) experiment. The 4f core-level shift of the surface W atom calculated within the initial-state approximation is +0.60 eV, being in good agreement with the XPD result (+0.73 eV). The electronic origins of the core-level shift are discussed in terms of intra- and extra-atomic contributions to the Madelung potential and their interesting oxygen-height dependence is found. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：37 / 42

页数：6

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