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

Abstract

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 of Diamond Cubic Crystals and Anisotropy Analysis Revealed by Empirical Electron Surface Models

“…It is almost impossible to find one type of potentials to reproduce the surface energies of all materials. The empirical electron surface model (EESM) [3,[20][21][22], based on empirical electron theory (EET) [3,20,23], has been found remarkably successful in predicting the surface energies for fcc-, bcc-and hcp-metals [3,[20][21][22]24]. The reliability of EET has been extensively examined in the fields of metals, alloys, metallic compounds and ceramics [25][26][27].…”