原子与分子物理学报2012，Vol.29Issue(5)：820-826,7.DOI:10.3969/j.issn.1000-0364.2012.05.010
Cu±13团簇几何和电子结构的密度泛函研究
Density-functional investigations on the geometrical and electronic structures of Cu±13 Clusters
摘要
Abstract
Combined the genetic algorithm with the Gupta inter-atomic potential, the geometrical and e-lectronic properties of the ground-state and low-lying states of Cuf3 clusters are investigated systematically by density-functional calculations, and followed by a comparison with those of the neutral Cuu cluster. Our results show that; The high symmetric structures have no priority in energy in the isomers of Cun13(n = 0, ±1)clusters. The ground-state geometries are all non-compact structures with low symmetry. For Cuu a new low-symmetric geometry is assigned to be the lowest-energy structure. Cluster stability can be influenced strongly by charging and the stability order of the isomers of Cu±13 is remarkably different from that of the neutral Cun. Minimization of the magnetic moments holds for all the ground states of Cun13(n = 0, ± 1) clusters and a relatively large magnetic moment appears for the high symmetric configuration. The calculated ionization potential and electron affinity of Cu13 cluster are in a-greement with the experimental observations.关键词
Cu团簇/遗传算法/密度泛函理论Key words
Cu cluster, genetic algorithm, density-functional theory分类
数理科学引用本文复制引用
吕昕,艾合买提江·司地克,陈楚,段海明..Cu±13团簇几何和电子结构的密度泛函研究[J].原子与分子物理学报,2012,29(5):820-826,7.基金项目
国家自然科学基金(10864005,11164029) （10864005,11164029）
新疆维吾尔自治区自然科学基金(2011211A008) （2011211A008）
