THEORETICAL-STUDY OF CO ADSORPTION ON THE NI-CU(110) SYSTEM

被引：5

作者：

CASTELLANI, NJ

机构：

[1] Plapiqui, Uns-Conicet, Bahía Blanca, 8000

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 41卷 / 04期

关键词：

D O I：

10.1002/qua.560410406

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 electronic influence of the matrix on several adsorption sites of the CO/Ni-Cu(110) system has been studied using a semiempirical molecular orbital calculation. A negative ligand effect of a copper matrix on monometallic nickel sites and a less important ligand effect of a nickel matrix on copper sites have been found and explained in base on the electronic structure. Bridge nickel-copper sites show an intermediate negative ligand effect within a Cu matrix. The results of the theoretical calculation are compared with the available experimental data.

引用

页码：599 / 611

页数：13

共 27 条

[1] COUNTERINTUITIVE ORBITAL MIXING IN SEMI-EMPIRICAL AND ABINITIO MOLECULAR-ORBITAL CALCULATIONS [J].