CHEMISORPTION OF CO ON DEFECT SITES OF MGO

被引：96

作者：

PACCHIONI, G ^{[1
]}

MINERVA, T ^{[1
]}

机构：

[1] IBM CORP,ALMADEN RES CTR,SAN JOSE,CA 95120

来源：

SURFACE SCIENCE | 1992年 / 275卷 / 03期

关键词：

D O I：

10.1016/0039-6028(92)90818-Q

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：

Chemisorption of a CO molecule on regular and defect sites of the MgO(100) surface has been investigated by means of cluster model calculations. At all sites studied, CO bonds at the cation with the C atom closest to the surface. The bonding is considerably larger at a three-coordinated corner site than for a regular five-coordinated surface site. A blueshift in the C-O stretching frequency, omega(e), of adsorbed CO compared to free CO is found; the shift is much higher for a corner than for a surface site because of the larger local electric field for low-coordinated cations. Both the bond strength and the omega-shift are largely due to electrostatic effects and not to the formation of a dative sigma-bond with the surface. Surface relaxation effects have also been considered.

引用

页码：450 / 458

页数：9

共 45 条

[1] THE ORIGIN OF THE SHIFT IN THE C-O VIBRATION OF CHEMISORBED CO - CLUSTER MODEL STUDIES FOR CO/CU(100) [J].