Multilayer relaxations of (311), (331) and (210) fcc transition metal surfaces studied by pseudopotential DFT calculations

被引：16

作者：

Sun, YY ^{[1
]}

Xu, H ^{[1
]}

Feng, YP ^{[1
]}

Huan, ACH ^{[1
]}

Wee, ATS ^{[1
]}

机构：

[1] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore

来源：

SURFACE SCIENCE | 2004年 / 548卷 / 1-3期

关键词：

high index single crystal surfaces; nickel; copper; rhodium; palladium; silver; iridium; platinum; density functional calculations; surface relaxation and reconstruction;

D O I：

10.1016/j.susc.2003.11.022

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：

The multilayer relaxations of (3 1 1), (3 3 1) and (2 1 0) surfaces of Ni, Cu, Rh, Pd, Ag, Ir and Pt have been investigated by pseudopotential DFT calculations. Our calculations show a relaxation sequence of - +(...) for the interlayer spacings of all (3 1 1) surfaces and - - + (...) for all (3 3 1) and (2 1 0) surfaces. We also found that the surfaces of Ir and Pt had more significant relaxations than other surfaces. Comparisons with LEED results, where possible, are also made in this paper. (C) 2003 Elsevier B.V. All rights reserved.

引用

页码：309 / 316

页数：8

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