Density-functional theory study of the geometries, stabilities, and electronic properties of Au _n Rb (n =1-10) clusters: Comparison with pure gold clusters

Hu Y.-F.; Jiang G.; Meng D.-Q.

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Density-functional theory study of the geometries, stabilities, and electronic properties of Au _n Rb (n =1-10) clusters: Comparison with pure gold clusters

机译：Au _n Rb（n = 1-10）团簇的几何形状，稳定性和电子性质的密度泛函理论研究：与纯金团簇的比较

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The density functional method with the relativistic effective core potential has been employed to investigate systematically the geometric structures, relative stabilities, growth-pattern behavior, and electronic properties of small bimetallic Au _n Rb (n=1-10) and pure gold Au _n (n11) clusters. For the geometric structures of the Au _n Rb (n=1-10) clusters, the dominant growth pattern is for a Rb-substituted Au _n + _1 cluster or one Au atom capped on a Au _n- _1Rb cluster, and the turnover point from a two-dimensional to a three-dimensional structure occurs at n=4. Moreover, the stability of the ground-state structures of these clusters has been examined via an analysis of the average atomic binding energies, fragmentation energies, and the second-order difference of energies as a function of cluster size. The results exhibit a pronounced even-odd alternation phenomenon. The same pronounced even-odd alternations are found for the HOMO-LUMO gap, VIPs, VEAs, and the chemical hardness. In addition, about one electron charge transfers from the Au _n host to the Rb atom in each corresponding Au _n Rb cluster.

机译：采用具有相对论有效核心电位的密度泛函方法系统地研究了小双金属Au _n Rb（n = 1-10）和纯金Au _n（的几何结构，相对稳定性，生长模式行为以及电子性质n11）集群。对于Au _n Rb（n = 1-10）团簇的几何结构，主要的生长模式是Rb取代的Au _n + _1团簇或一个被覆盖在Au _n- _1Rb团簇上的Au原子，以及翻转点从二维到三维结构发生在n = 4。此外，通过分析平均原子键合能，碎片能和能量的二阶差随团簇尺寸的变化，研究了这些团簇基态结构的稳定性。结果显示出明显的奇数交替现象。对于HOMO-LUMO间隙，VIP，VEA和化学硬度，发现了同样明显的奇数交替。另外，在每个对应的Au _n Rb簇中，大约有一个电子电荷从Au _n主体转移到Rb原子。

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《Molecular physics》 |2012年第2期|共17页
作者
Hu Y.-F.; Jiang G.; Meng D.-Q.;
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正文语种 eng
中图分类分子物理学;
关键词
Au _n Rb clusters; density functional method; geometric configuration; relative stability;

机译：Au _n Rb团簇密度泛函几何构型相对稳定性;

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Density-functional theory study of the geometries, stabilities, and electronic properties of Au _n Rb (n =1-10) clusters: Comparison with pure gold clusters

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