Surface energy and work function of fcc and bcc crystals: Density functional study

被引：206

作者：

Wang, Jian ^{[1
,2
,3
]}

Wang, Shao-Qing ^{[1
]}

机构：

[1] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China

[2] Univ Sci & Technol Liaoning, Coll Sci, Anshan 114051, Liaoning Provin, Peoples R China

[3] Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei 230026, Peoples R China

来源：

SURFACE SCIENCE | 2014年 / 630卷

关键词：

Surface energy; Work function; First principle; Density functional calculations; PHOTOELECTRON-SPECTROSCOPY; ELECTRONIC-STRUCTURE; CORROSION; METALS; MODEL;

D O I：

10.1016/j.susc.2014.08.017

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 surface energies and work functions for six close-packed surfaces of 19 common fcc and bcc metals in the periodic table have been systematically calculated by means of the density functional theory (DFT) method. The accuracy of the results is established in comparison with the experimental and other theoretical values. The variations of work functions with the surface crystallographic orientation display a good regularity. For alkali metals, the work functions follow the sequence Phi(110) > Phi(133) > Phi(311) > Phi(120) > Phi(100) > Phi(111). But for the same crystal structure of bcc transition metals (Nb, Mo, Ta, W), the order is Phi(110) > Phi(133) > Phi(120) > Phi(111) > Phi(311) > Phi(100). The work functions for 3d, 4d and 5d transition fcc metals also display an obvious regularity and ordered as Phi(111) > Phi(100) > Phi(211) > Phi(123) > Phi(310) > Phi(110). Particular attention is paid to the surface energies anisotropy with the same crystal structure metals and the variations present a good regularity, too. Especially, a roughly inverse proportional relationship between the surface energy and work function is found. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：216 / 224

页数：9

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