THE EFFECT OF DENSITY-GRADIENT CORRECTIONS FOR A MOLECULE SURFACE-POTENTIAL ENERGY SURFACE - SLAB CALCULATIONS OF CU(100)C(2X2)-CO

被引：75

作者：

PHILIPSEN, PHT

TEVELDE, G

BAERENDS, EJ

机构：

[1] Theoretical Chemistry Department, Vrije Universiteit, 1081 HV Amsterdam

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 226卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00735-7

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 have performed slab calculations on the periodic adsorption, with a coverage theta = 0.5, of CO on the Cu(100) surface. Using nonlocal corrections to the local density approximation (LDA), the calculated chemisorption energy is 0.7 eV, and the top site is slightly preferred over the hollow site. These results are in substantially better agreement with the experiment than the LDA results. The structure and vibrational frequencies are not much influenced.

引用

页码：583 / 588

页数：6

共 27 条

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