【摘要】 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。更多还原

【Abstract】 The study of alloy clusters is important theoretical foundation for the design of special optical, electronic, magnetic, and catalytic properties. We optimized the stable structures of trimetallic clusters including Ag, Au, Pd, and Pt atoms, and the effect of the composition of different type of atoms is analyzed. Gupta potential is adopted to describe the interatomic interaction between the same type of atoms and different type of atoms. Adaptive immune optimization algorithm is applied to optimize the structures of Ag26, Au26, Pd26, and Pt26 clusters, partial bimetallic clusters, and Ag10AunPd16-n, Ag10AunPt16-n, Ag10PdnPt16-n and Au10PdnPt16-n(n = 0-16) clusters. Furthermore, the second finite difference of energy of these trimetallic clusters is studied for their relative stability.更多还原