Computer simulation of Au clusters properties

来源期刊：中国有色金属学报(英文版)2000年第1期

论文作者：周继承 何红波 李义兵 黄伯云

文章页码：22 - 24

Key words：computer simulation; Au cluster properties; tight-binding theory

Abstract: An alternate approach to parametrizing the expression for the total energy of Au clusters within the secondmoment approximation (SMA) of the tight-binding (TB) theory has been described. A type of many-body interatomic potential for Au from first-principle’s calculations has been constructed. The key of the approach is adjusting the totalenergy expression of the TB-SMA method to augmented-plane-wave (APW) total-energy results. The lattice constant, melting temperature, and the bulk modulus are in agreement with available experimental values. The method and results of Au cluster properties are shown to be very useful and suitable in describing the clusters and bulk metals.