Ab initio calculations on the anomalous thermal behaviour of fcc(110) surfaces

被引:5
|
作者
Narasimhan, S [1 ]
机构
[1] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India
关键词
density functional calculations; surface relaxation; phonons; silver; copper; aluminum; low index single crystal surfaces;
D O I
10.1016/S0169-4332(01)00416-0
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 interrelationship between surface structure and vibrations is explored for the case of unreconstructed (1 1 0) surfaces of face-centered-cubic (fcc) metals, which show anomalous thermal behavior in the anisotropies of surface vibrations and the change with temperature of interlayer spacings. I present the results of ab initio density functional theory calculations on Ag(1 1 0), Cu(1 1 0) and Al(1 1 0) to investigate this. These anomalous properties are shown to result from a huge enhancement in the coupling between the first and third layers of atoms. Though this may appear to be a counter-intuitive result, it can be justified using simple geometric arguments. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:293 / 296
页数:4
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