中等大小金原子团簇的“分子”和“原子簇”极化率的尺寸演变研究。

Size evolution study of "molecular" and "atom-in-cluster" polarizabilities of medium-size gold clusters.

机构信息

Escuela Superior de Física y Matemáticas, Instituto Politécnico Nacional, Edificio 9, U.P. A.L.M., Col. San Pedro Zacatenco, C.P. 07738, México D.F., México.

出版信息

J Chem Phys. 2011 Jul 21;135(3):034109. doi: 10.1063/1.3607989.

DOI:10.1063/1.3607989

PMID:21786989

Abstract

A study on static polarizabilities for a family of gold clusters (Au(n), n = 6, 12, 20, 34, 54) is presented. For each cluster, a density functional theory perturbation theory calculation was performed to compute the cluster polarizability and the polarizability of each atom in the cluster using Bader's "quantum theory of atoms in molecules" formalism. The cluster polarizability tensor, α(cluster), is expressed as a sum of the atom-in-molecule tensors, α(cluster)=∑(Ω)α(Ω). A strong quadratic correlation (R(2) = 0.98) in the isotropic polarizability of atoms in the cluster and their distance to the cluster center of mass was observed. The cluster polarizabilities are in agreement with previous calculations.

摘要

本文研究了一系列金原子簇（Au(n)，n = 6、12、20、34、54）的静态极化率。对于每个原子簇，我们都采用密度泛函微扰理论计算方法，利用 Bader 的“分子中原子的量子理论”形式体系来计算原子簇的极化率和每个原子的极化率。原子簇的极化率张量 α(cluster)可表示为分子中各原子张量之和：α(cluster)=∑(Ω)α(Ω)。我们观察到原子簇中各原子的各向同性极化率与其距原子簇质心距离之间存在很强的二次相关性（R(2) = 0.98）。原子簇的极化率与之前的计算结果一致。