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	Parity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n=1-8)
	Chen, M.D. ; Li, X.B. ; Yang, J. ; Zhang, Q.E. ; Zhang QE(张乾二) ; Au, C.T.
	2006-05
关键词	beryllium-doped anionic carbon clusters BeCn- binary cluster anions density functional study
英文摘要	Making use of molecular graphics software, we designed numerous models of BeCn- (n = 1-8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the ground-state isomers of BeCn- (n = 1-8) are linear with the beryllium atom located at one end of the C-n chain, except that the linear BeC5- isomer is slightly higher in energy than the planar cyclic BeC5- isomer. When n is even, the C-n chain of BeCn- (n = 1-8) is polyacetylene-like whereas when at odd n, the carbon chain is cumulene-like. The BeCn- (n = 1-8) with even n are found to be more stable than those with odd n, and the result is in good accord with the relative intensities of BeCn- (n = 1-8) observed in mass spectrometric studies. In this paper, we provide satisfactory explanation for such trend of even/odd alternation based on concepts of bonding nature, electronic configuration, electron affinity, incremental binding energy, and dissociation channels. (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.2005.12.040]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Chen, M.D.,Li, X.B.,Yang, J.,et al. Parity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n=1-8)[J],2006.
APA	Chen, M.D.,Li, X.B.,Yang, J.,Zhang, Q.E.,张乾二,&Au, C.T..(2006).Parity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n=1-8)..
MLA	Chen, M.D.,et al."Parity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n=1-8)".(2006).

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