LAPW CALCULATIONS OF RH(001) SURFACE RELAXATION

被引：67
作者：
FEIBELMAN, PJ [1 ]
HAMANN, DR [1 ]
机构：
[1] AT&T BELL LABS,MURRAY HILL,NJ 07974
来源：
SURFACE SCIENCE | 1990年 / 234卷 / 03期
关键词：
D O I：
10.1016/0039-6028(90)90570-X
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：
Linearized Augmented Plane Wave total energy calculations for a Rh(001) surface predict a 5.1% contraction of the separation between the outer two Rh planes, relative to bulk, and virtually no change in the separation of the 2nd and 3rd layers. They also show that an adsorbed monolayer of H reduces the contraction of the outer Rh layer separation to about 1.4%. These results make it plausible that low energy electron diffraction experiments which imply that Rh(001) is unrelaxed were performed in the presence of undetected, adsorbed H. © 1990.
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页码：377 / 383
页数：7
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