期刊
APPLIED SURFACE SCIENCE
卷 256, 期 22, 页码 6899-6907出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2010.04.108
关键词
Surface energy; fcc-metals; Empirical electron theory; Valence electron structure; Dangling bond
类别
资金
- Beijing Natural Science Foundation [2072014]
- Research Fund for the Doctoral Program of Higher Education of China [200800100006]
The empirical electron surface model (EESM) based on the empirical electron theory and the dangling bond analysis method has been used to establish a database of surface energy for low-index surfaces of fcc-metals such as Al, Mn, Co, Ni, Cu, Pd, Ag, Pt, Au, and Pb. A brief introduction of EESM will be presented in this paper. The calculated results are in agreement with experimental and other theoretical values. Comparison of the experimental results and calculation values shows that the average relative error is less than 10% and these values show a strong anisotropy. As we predicted, the surface energy of the close-packed plane (1 1 1) is the lowest one of all index surfaces. For low-index planes, the order of the surface energies is gamma((111)) < gamma((100)) < gamma((110)) < gamma((210)). It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. (C) 2010 Elsevier B. V. All rights reserved.
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