Density-functional theory study of structures, stabilities, and electronic properties of the Cu-2-doped silicon clusters: Comparison with pure silicon clusters
文献类型：期刊论文
| 作者 | P. Shao ; X. Y. Kuang ; L. P. Ding ; M. M. Zhong ; Z. H. Wang |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2012 |
| 卷号 | 407期号:21页码:4379-4386 |
| 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 |
| ISSN号 | 0921-4526 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60210]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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