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	Parity alternation of linear ground-state CnS2- (n=6-18) clusters
	Chen, M. D. ; Liu, J. ; Chen, Q. B. ; Zhang, Q. E. ; Zhang QE(张乾二) ; Au, C. T.
	2007-02
关键词	binary cluster dianions CnS2- sulfur-doped clusters density functional study
英文摘要	Making use of the software of molecular graphics, we designed many patterns of CnS2- (n = 6-18) models. We carried out geometry optimization and calculation on vibrational frequency by means of the B3LYP density functional method. The most probable ground-state isomers of CnS2- (n = 6-18) are linear with the sulfur atom located at one end of the Q, chain. When n is even, the isomer is polyacetylene-like. The CnS2- (n = 6-18) with even number of carbon atoms are more stable than those with odd number, matching the peak pattern observed in studies of mass spectrometry. The trend of odd/even alternation is also detected in certain bond length, atomic charge, electronic configuration, the highest vibrational frequency, energy difference, electron detachment energy, and incremental binding energy of the most probable ground-state isomers. (C) 2006 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/j.ijms.2006.11.005]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen, M. D.,Liu, J.,Chen, Q. B.,et al. Parity alternation of linear ground-state CnS2- (n=6-18) clusters[J],2007.
APA	Chen, M. D.,Liu, J.,Chen, Q. B.,Zhang, Q. E.,张乾二,&Au, C. T..(2007).Parity alternation of linear ground-state CnS2- (n=6-18) clusters..
MLA	Chen, M. D.,et al."Parity alternation of linear ground-state CnS2- (n=6-18) clusters".(2007).

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