Surface electronic structure and reactivity of transition and noble metals

被引:1191
作者
Ruban, A
Hammer, B
Stoltze, P
Skriver, HL
Norskov, JK
机构
关键词
D O I
10.1016/S1381-1169(96)00348-2
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
We present self-consistent density functional calculations using the LMTO-ASA method of the variations in the surface electronic structure for pseudomorfic overlayers and impurities of Fe, Co, Ni, Cu, Ru, Ph, Pd, Ag, Lr, Pt, and Au on the other metals. Knowledge of these variations is of importance in understanding trends in the reactivity of metal surfaces. A simple model is presented which gives a description of the overall trends in the self-consistently calculated results.
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页码:421 / 429
页数:9
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