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

  • Bao-qin Fu
  • Zhi-lin LiEmail author
  • Wei Liu


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.


surface energy dangling bonds covalent bonds electron density gold 


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Copyright information

© University of Science and Technology Beijing and Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  1. 1.College of Materials Science and EngineeringBeijing University of Chemical TechnologyBeijingChina
  2. 2.Laboratory of Advanced Materials, Department of Material Science and EngineeringTsinghua UniversityBeijingChina

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