Structure and stability of high-spin Li(n-1)X (n=2-8, X = Li, Na, and K) clusters

doi:10.1016/j.ijms.2008.04.002

	Structure and stability of high-spin Li(n-1)X (n=2-8, X = Li, Na, and K) clusters
	Jiang, Zhen-Yi 1; Cao, Xin-Wei 1; Lee, Kuo-Hsing 2,3; Chu, San-Yan 2
刊名	INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
	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
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000257533700001
内容类型	期刊论文
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.