Structure and stability of high-spin Li(n-1)X (n=2-8, X = Li, Na, and K) clusters
文献类型：期刊论文
| 作者 | Jiang, Zhen-Yi1; Cao, Xin-Wei1; Lee, Kuo-Hsing2,3; Chu, San-Yan2 |
| 刊名 | INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
 |
| 出版日期 | 2008-07-15 |
| 卷号 | 274页码:1-7 |
| 关键词 | cluster maximum-spin structure charge distribution stability |
| ISSN号 | 1387-3806 |
| DOI | 10.1016/j.ijms.2008.04.002 |
| 英文摘要 | The structures, relative stability and charge distributions in the maximum-spin (n+1)Li(n-1)X and (n)Li(n-1)X(+) (n = 2-7, X = Li, Na and K) clusters have been studied with density functional calculations. We predicted the existence of a number of previously unknown cationic isomers. Our results revealed that all high-spin Li, I X clusters can be derived from capping an X atom over the high-spin Li(n-1). Larger heter-atoms favor to occupy outer positions in order to decrease geometrical reconstruction. The high-spin bimetallic clusters tend to holding three-dimensional geometry rather than planar form in low-spin situations whereas smaller ions adopt linear-like form to reduce their repulsive force among atoms. In various high-spin Li(n-1)X (X = Li, Na and K, n = 2-8) neutral and cationic species. (5)Li(3)X and (3)Li(2)X(+) are predicted to be of high stability, which can be explained by valence bond theory. (C) 2008 Elsevier B.V. All rights reserved. |
| WOS关键词 | ALKALI-METAL CLUSTERS ; ABINITIO CONFIGURATION-INTERACTION ; STATIC DIPOLE POLARIZABILITY ; SMALL LITHIUM CLUSTERS ; ELECTRONIC-STRUCTURE ; SODIUM CLUSTERS ; AB-INITIO ; EXCITED-STATES ; MOLECULES ; GEOMETRY |
| WOS研究方向 | Physics ; Spectroscopy |
| 语种 | 英语 |
| WOS记录号 | WOS:000257533700001 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/28938]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Jiang, Zhen-Yi |
| 作者单位 | 1.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 2.Natl Tsing Hua Univ, Dept Chem, Hsinchu 30013, Taiwan 3.MCL ITRI, Dept Adv Fiber Mat & Applicat, Hsinchu 30013, Taiwan |
| 推荐引用方式 GB/T 7714 | Jiang, Zhen-Yi,Cao, Xin-Wei,Lee, Kuo-Hsing,et al. Structure and stability of high-spin Li(n-1)X (n=2-8, X = Li, Na, and K) clusters[J]. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY,2008,274:1-7. |
| APA | Jiang, Zhen-Yi,Cao, Xin-Wei,Lee, Kuo-Hsing,&Chu, San-Yan.(2008).Structure and stability of high-spin Li(n-1)X (n=2-8, X = Li, Na, and K) clusters.INTERNATIONAL JOURNAL OF MASS SPECTROMETRY,274,1-7. |
| MLA | Jiang, Zhen-Yi,et al."Structure and stability of high-spin Li(n-1)X (n=2-8, X = Li, Na, and K) clusters".INTERNATIONAL JOURNAL OF MASS SPECTROMETRY 274(2008):1-7. |
入库方式： OAI收割
来源：近代物理研究所
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