Properties of the Bimetallic RbAun(n=1-10) Clusters:Comparison with Pure Gold Clusters
会议名称：《第十六届全国原子与分子物理学术会议》
会议日期：2011年
学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学]
摘 要：The density functional method with relativistic effective core potential has been employed to investigate systematically the geometrical structures,relative stabilities, growth-pattern behaviors,and electronic properties of small bimetallic RbAu(n=1-10) and pure gold Au(n≤11) *** stability of the ground state structures of these clusters is examined via the analysis of the averaged stomic binding energies, fragmentation energies,and the second-order difference of energies as a function of the cluster *** calculated results indicate that the averaged binding energies of the RbAu clusters is obviously higher than that of the corresponding pure Au clusters, which implies that the doping of Rb atom can enhance the stability of the gold clusters. In addition,the HOMO-LUMO gaps,charge transfers,chemical hardnesses and polarizabilities have been analyzed and compared *** odd-even alternation behaviors have been observed.