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

Bao-qin Fu1,2),Zhi-lin Li1),and Wei Liu2) 1) College of Materials Science and Engineering,Beijing University of Chemical Technology,Beijing 100029,China 2) Laboratory of Advanced Materials,Department of Material Science and Engineering,Tsinghua University,Beijing 100084,China

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.

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