Covalent electron density analysis and surface energy calculation of gold with the empirical electron surface model

被引：3
作者：
Fu, Bao-qin [1 ,2 ]
Li, Zhi-lin [1 ]
Liu, Wei [2 ]
机构：
[1] Beijing Univ Chem Technol, Coll Mat Sci & Engn, Beijing 100029, Peoples R China
[2] Tsinghua Univ, Dept Mat Sci & Engn, Adv Mat Lab, Beijing 100084, Peoples R China
来源：
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS | 2011年 / 18卷 / 06期
基金：
北京市自然科学基金;
关键词：
surface energy; dangling bonds; covalent bonds; electron density; gold; EMBEDDED-ATOM-METHOD; THERMAL BARRIER COATINGS; FCC-METALS; WORK FUNCTION; TRANSITION-METALS; SOLID METALS; BCC-METALS; RELAXATION; AU(111); TENSION;
D O I：
10.1007/s12613-011-0495-9
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Based on the empirical electron surface model (EESM), the covalent electron density of dangling bonds (CEDDB) was calculated for various crystal planes of gold, and the surface energy was calculated further. Calculation results show that CEDDB has a great influence on the surface energy of various index surfaces and the anisotropy of the surface. The calculated surface energy is in agreement with experimental and other theoretical values. The calculated surface energy of the close-packed (111) surface has the lowest surface energy, which agrees with the theoretical prediction. Also, it is found that the spatial distribution of covalent bonds has a great influence on the surface energy of various index surfaces. Therefore, CEDDB should be a suitable parameter to describe and quantify the dangling bonds and surface energy of various crystal surfaces.
引用
收藏
页码：676 / 682
页数：7
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