Density-functional theory study of structures, stabilities, and electronic properties of the Cu-2-doped silicon clusters: Comparison with pure silicon clusters

IMR OpenIR

	Density-functional theory study of structures, stabilities, and electronic properties of the Cu-2-doped silicon clusters: Comparison with pure silicon clusters
	P. Shao; X. Y. Kuang; L. P. Ding; M. M. Zhong; Z. H. Wang
	2012
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	407 期号:21 页码:4379-4386
摘要	Equilibrium geometric structures, stabilities, and electronic properties of SinCu2 (n=18) clusters and pure silicon Si-n (n=310) clusters are investigated systematically by exchange-correlation density functional (B3LYP). The optimized geometries show that the most stable isomers have 3D structure for n=2, 48, and Cu-substituted Sin+2 clusters is dominating growth pattern for the SinCu2 clusters. The calculated averaged binding energies, fragmentation energies, second-order difference of energies, and the HOMOLUMO gaps show that Si2Cu2 and Si5Cu2 clusters have enhanced relative stabilities and chemical stability than their neighboring clusters. Electronic properties of SinCu2 (n=18) clusters are studied by calculating the natural population analysis and electrostatic potential, where the results show that the two copper atoms always possess positive charge and positive potential surround them. In addition, the VIP, VEA and the chemical hardness (eta) are also analyzed and compared. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[shao, peng; kuang, xiao-yu; ding, li-ping; zhong, ming-min; wang, zhen-hua] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china.;scu_kxy@163.com
关键词	Density Functional Theory Cu-si Cluster Geometric Configuration Laser-absorption Spectroscopy Flight Mass-spectroscopy Supersonic Molecular-beam Doped Germanium Clusters Si Cage Clusters Copper Silicides Geometries
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60210
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Shao,X. Y. Kuang,L. P. Ding,et al. Density-functional theory study of structures, stabilities, and electronic properties of the Cu-2-doped silicon clusters: Comparison with pure silicon clusters[J]. Physica B-Condensed Matter,2012,407(21):4379-4386.
APA	P. Shao,X. Y. Kuang,L. P. Ding,M. M. Zhong,&Z. H. Wang.(2012).Density-functional theory study of structures, stabilities, and electronic properties of the Cu-2-doped silicon clusters: Comparison with pure silicon clusters.Physica B-Condensed Matter,407(21),4379-4386.
MLA	P. Shao,et al."Density-functional theory study of structures, stabilities, and electronic properties of the Cu-2-doped silicon clusters: Comparison with pure silicon clusters".Physica B-Condensed Matter 407.21(2012):4379-4386.