The surface energy of metals

被引：2347

作者：

Vitos, L

Ruban, AV

Skriver, HL ^{[1
]}

Kollar, J

机构：

[1] Tech Univ Denmark, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

[2] Tech Univ Denmark, Dept Phys, DK-2800 Lyngby, Denmark

[3] Solid State Phys Res Inst, H-1525 Budapest, Hungary

来源：

SURFACE SCIENCE | 1998年 / 411卷 / 1-2期

基金：

匈牙利科学研究基金会;

关键词：

ab initio quantum chemical methods and calculations; density functional calculations; Green's function methods; high index single crystal surfaces; low index single crystal surfaces; metals; single crystal surfaces; surface energy;

D O I：

10.1016/S0039-6028(98)00363-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：

We have used density functional theory to establish a database of surface energies for low index surfaces of 60 metals in the periodic table. The data may be used as a consistent starting point for models of surface science phenomena. The accuracy of the database is established in a comparison with other density functional theory results and the calculated surface energy anisotropies are applied in a determination of the equilibrium shape of nano-crystals of Fe, Cu, Mo, Ta, Pt and Ph. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：186 / 202

页数：17

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