We investigate the dependence upon charge of the heat capacities of the magic gold cluster Au20 obtained from density functional based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting temperatures, determined from heat capacity curves, are found to be 1102 K for neutral Au20 and only 866 and 826 K for Au{20} cations and anions respectively. The present work proves that a single charge quantitatively affects the thermal properties of the twentymer even for a global property such as melting.
翻译:我们调查了在平行的温带分子动态和多直方图方法中,从密度功能性紧密结合理论中获得的Au20神奇金团热能力电荷的依赖性。根据热容量曲线确定的熔化温度分别为中性AU201K和Au{20}圆形和电离分别只有866K和826K。目前的工作证明,单量电量影响20-10的热性能,即使是熔化等全球财产也是如此。