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Surface energy and work function of fcc and bcc crystals: Density functional study
J. Wang; S. Q. Wang
2014
Source PublicationSurface Science
ISSN0039-6028
Volume630Pages:216-224
AbstractThe 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.
description.department[wang, jian ; wang, shao-qing] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [wang, jian] univ sci & technol liaoning, coll sci, anshan 114051, liaoning provin, peoples r china. [wang, jian] univ sci & technol china, sch chem & mat sci, hefei 230026, peoples r china. ; wang, j (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. ; jwang12b@imr.ac.cn
KeywordSurface Energy Work Function First Principle Density Functional Calculations Photoelectron-spectroscopy Electronic-structure Transition-metals Corrosion Model Gold
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73411
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
J. Wang,S. Q. Wang. Surface energy and work function of fcc and bcc crystals: Density functional study[J]. Surface Science,2014,630:216-224.
APA J. Wang,&S. Q. Wang.(2014).Surface energy and work function of fcc and bcc crystals: Density functional study.Surface Science,630,216-224.
MLA J. Wang,et al."Surface energy and work function of fcc and bcc crystals: Density functional study".Surface Science 630(2014):216-224.
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