标题： 密度泛函研究纯铜和银的小簇以及钯掺杂的小簇 显示英文标题

标题： Density-functional study of the pure and palladium doped small copper and silver clusters

摘要： 这些小的纯铜和银团簇及其与一个或两个钯原子的合金的尺寸依赖性电子、结构、磁性和振动性质是通过使用全势全电子密度泛函计算进行研究的。 这些团簇的稳定异构体被识别，并通过分析其最小化能量的二阶差分确定了它们的理论魔数。 我们讨论了掺杂的Pd原子通常倾向于位于纯团簇的高配位位置。 认为Pd掺杂影响了小铜和银团簇的结构特性以及二维到三维结构的转变。 应用基于多体的GW修正以更准确地确定这些系统的电子亲和能和电离势。 展示了并讨论了纯团簇和掺杂团簇的磁性和振动性质。 显示英文摘要

摘要： The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional computations. The stable isomers of these clusters are identified and their theoretical magic numbers are determined via the analysis of the second differ- ence of their minimized energy. We discuss that the doped Pd atoms generally prefer to sit in the high coordination sites of the pure clusters. It is argued that Pd doping influences the structural properties and the two dimensional to three dimensional structural cross over in the small Cu and Ag clusters. The many body based GW correction is applied for more accurate determination of the electron affinity and ionization potential of these systems. Magnetic and vibrational properties of the pure and doped clusters are presented and discussed.