1ST PRINCIPLES STUDIES OF S/MO(001) SURFACES

被引：10

作者：

WANG, XW

LOUIE, SG

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & CHEM SCI,BERKELEY,CA 94720

[2] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,CTR ADV MAT,BERKELEY,CA 94720

来源：

SURFACE SCIENCE | 1990年 / 226卷 / 03期

关键词：

D O I：

10.1016/0039-6028(90)90491-P

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：

Electronic structure and total energy calculations are carried out for sulfur covered Mo(001) surfaces using an ab initio Pseudopotential local density functional approach. Good agreement with experimental results are found for the c(2 × 2) structure, in which the sulfur atom occupies four fold hollow site with half monolayer coverage. Several structures for the monolayer coverage phase are examined. Energetically, the p(2 × 1) bridge-hollow structure is found to be the most stable structure. Comparisons with various experiments are discussed. © 1990.

引用

页码：257 / 262

页数：6

共 25 条

[1]

BAHR CC, PREPRINT

[2] STRUCTURE OF S ADSORBED ON MO(001) BY LEED ANALYSIS - EFFECTS ON CO ADSORPTION [J].