Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

被引：23

作者：

Gotsis, H. J. ^{[1
]}

Rivalta, I. ^{[1
]}

Sicilia, E. ^{[1
]}

Russo, N. ^{[1
]}

机构：

[1] Univ Calabria, Dipartimento Chim, I-87030 Arcavacata Di Rende, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 468卷 / 4-6期

关键词：

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; METALS;

D O I：

10.1016/j.cplett.2008.11.077

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：

Atomic configurations of Pd substituents on the Au(1 1 1) and Au(1 0 0) surfaces are investigated by density functional periodic calculations, including relaxation effects. Pd atoms are found to form second neighbor ensembles on PdAu(1 1 1) and PdAu(1 0 0). The effects of alloying on the d-bands of the neighboring Au atoms are negligible. These special ensembles are of interest in the field of heterogeneous catalysis because of their ability to con. ne reactants in a small region. (C) 2008 Elsevier B. V. All rights reserved.

引用

页码：162 / 165

页数：4

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