1ST PRINCIPLES CALCULATIONS OF LATTICE-RELAXATION AT LOW INDEX SURFACES OF CU

被引：64

作者：

RODACH, T

BOHNEN, KP

HO, KM

机构：

[1] IOWA STATE UNIV SCI & TECHNOL, US DOE, AMES LAB, AMES, IA 50011 USA

[2] IOWA STATE UNIV SCI & TECHNOL, DEPT PHYS, AMES, IA 50011 USA

来源：

SURFACE SCIENCE | 1993年 / 286卷 / 1-2期

关键词：

D O I：

10.1016/0039-6028(93)90556-Y

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：

Using first principles total energy calculations, the lattice relaxation, surface energy and work function of low index surfaces of Cu are calculated. While the (111) and (100) surfaces show only small relaxation effects, the (110) surface exhibits pronounced multilayer relaxation which is typical for all fcc (110) surfaces. The results are in good agreement with experimental LEED and ion scattering studies.

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页码：66 / 72

页数：7

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