Ab initio study of the CO adsorption on NiAl(110) and Pt(100)

被引：9

作者：

Bihlmayer, G ^{[1
]}

Eibler, R ^{[1
]}

Podloucky, R ^{[1
]}

机构：

[1] Univ Vienna, Inst Phys Chem, A-1090 Vienna, Austria

来源：

SURFACE SCIENCE | 1998年 / 402卷 / 1-3期

关键词：

ab initio FLAPW calculation; CO adsorption; electronic structure; NiAl(110) surface; Pt(100) surface; relaxed geometry;

D O I：

10.1016/S0039-6028(97)01077-7

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：

We investigate the interaction of CO with the NiAl(110) surface adsorbed in a p(2 x 1) geometry by means of the full-potential linearized augmented plane wave (FLAPW) method. For the fully relaxed surface interacting with the adsorbate, the driving bonding mechanisms on different adsorption sites are discussed. For comparison, we also present results for the c(2 x 2) CO adsorption on the Pt(100) srface. Calculated charge transfers and surface core-level shifts are a sensitive probe of the adsorption geometry. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：794 / 797

页数：4

共 8 条

[1] FACTORS DETERMINING CO ADSORPTION SITES ON PD AND PT(100) AND PT(111) SURFACES - THEORETICAL-STUDY [J].