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纳米合金团簇的结构研究为具有特殊的光、电、磁和催化材料设计奠定了重要的理论依据。优化了含有Ag、Au、Pd和Pt原子的三元金属团簇稳定结构,并分析了不同类型原子组成对三元团簇结构的影响。采用Gupta势函数描述由这4种金属原子构成的相同类型原子间及异种类型原子间相互作用。使用自适应免疫优化算法优化Ag26、Au26、Pd26、Pt26团簇以及Ag10AunPd16-n、Ag10AunPt16-n、Ag10PdnPt16-n与Au10PdnPt16-n(n=0-16)金属团簇稳定结构。并通过势能量二阶有限差分值分析这些团簇结构的相对稳定性。
The study of the structure of nano-alloy clusters has laid an important theoretical basis for the design of special optical, electrical, magnetic and catalytic materials. The stable structure of ternary metal clusters containing Ag, Au, Pd and Pt atoms was optimized and the influence of different types of atoms on the ternary cluster structure was analyzed. The Gupta potential function is used to describe the interactions between the same types of atoms and heterogeneous atoms made up of these four metal atoms. The Ag26, Au26, Pd26, Pt26 clusters and the Ag10AunPd16-n, Ag10AunPt16-n, Ag10PdnPt16-n and Au10PdnPt16-n (n = 0-16) metal cluster stable structures were optimized using an adaptive immune optimization algorithm. The relative stability of these cluster structures was analyzed by second order finite difference of potential energy.