THE BAND-STRUCTURE OF NICKEL - ABINITIO CALCULATIONS ON THE NI6 CLUSTER

被引：20

作者：

GROPEN, O

ALMLOF, J

机构：

[1] MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55415

[2] DEPT CHEM,MINNEAPOLIS,MN 55415

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 191卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(92)85305-T

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：

All-electron, ab initio MC SCF calculations have been carried out for an octahedral cluster of six Ni atoms. The d band is found to be narrow, and lower in energy than the broad s band, indicating that the bonding is primarily due to the s electrons. This suggests that d electrons can be represented by a local description, justifying the use of one-electron ECP methods for this and similar systems.

引用

页码：306 / 310

页数：5

共 25 条

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[Anonymous], 1988, SOLIDS SURFACES CHEM

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