A density-functional study of Al-doped Ti clusters: TinAl (n=1-13)

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	A density-functional study of Al-doped Ti clusters: TinAl (n=1-13)
	Xiang J ; Wei SH ; Yan XH ; You JQ ; Mao YL
刊名	journal of chemical physics
	2004
卷号	120 期号:9 页码:4251-4257
关键词	ELECTRONIC SHELL STRUCTURE
ISSN号	0021-9606
通讯作者	yan, xh, xiangtan univ, inst modern phys, hunan, peoples r china. 电子邮箱地址: xhyan@xtu.edu.cn
中文摘要	equilibrium geometries, stabilities, and electronic properties of tinal (n=1-13) clusters have been studied by using density-functional theory with local spin density approximation and generalized gradient approximation. the ground-state structures of tinal clusters have been obtained. the resulting geometries show that the aluminum atom remains on the surface of clusters for n<9, but is slowly getting trapped beyond n=9, meanwhile, the al atom exhibits a valent transition from monovalent to trivalent. the geometric effects and electronic effects clearly demonstrate the ti4al cluster to be endowed with special stability. the studies on the bonds indicate the change from ionic to metalliclike. (c) 2004 american institute of physics.
学科主题	半导体物理
收录类别	SCI
语种	英语
公开日期	2010-03-09
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/8172]
专题	半导体研究所_中国科学院半导体研究所（2009年前）
推荐引用方式 GB/T 7714	Xiang J,Wei SH,Yan XH,et al. A density-functional study of Al-doped Ti clusters: TinAl (n=1-13)[J]. journal of chemical physics,2004,120(9):4251-4257.
APA	Xiang J,Wei SH,Yan XH,You JQ,&Mao YL.(2004).A density-functional study of Al-doped Ti clusters: TinAl (n=1-13).journal of chemical physics,120(9),4251-4257.
MLA	Xiang J,et al."A density-functional study of Al-doped Ti clusters: TinAl (n=1-13)".journal of chemical physics 120.9(2004):4251-4257.