Theoretical studies on the structures of Ti3P6+ cluster

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	Theoretical studies on the structures of Ti3P6+ cluster
	Pan, GB ; Feng, JK ; Ren, AM ; Han, CY ; Gao, Z
刊名	ACTA CHIMICA SINICA
	2002-09-01
卷号	60 期号:9 页码:1586-1590
关键词	Ti3p6++++ Clusters Geometric Structure Dff
ISSN号	0567-7351
英文摘要	The possible geometrical structures and relative stability of Ti3P6+ cluster are explored by means of density functional theory (DFT) calculations. The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structure of Ti3P6+ belongs to the C-s point group. The properties of Ti3P6+ is in good agreement with the experimental results.
语种	英语
出版者	SCIENCE CHINA PRESS
WOS记录号	WOS:000178292400009
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/78409]
专题	中国科学院化学研究所
通讯作者	Pan, GB
作者单位	1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China 2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Pan, GB,Feng, JK,Ren, AM,et al. Theoretical studies on the structures of Ti3P6+ cluster[J]. ACTA CHIMICA SINICA,2002,60(9):1586-1590.
APA	Pan, GB,Feng, JK,Ren, AM,Han, CY,&Gao, Z.(2002).Theoretical studies on the structures of Ti3P6+ cluster.ACTA CHIMICA SINICA,60(9),1586-1590.
MLA	Pan, GB,et al."Theoretical studies on the structures of Ti3P6+ cluster".ACTA CHIMICA SINICA 60.9(2002):1586-1590.