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dc.contributor.authorChen, M.D.
dc.contributor.authorLi, X.B.
dc.contributor.authorYang, J.
dc.contributor.authorZhang, Q.E.
dc.contributor.author张乾二
dc.contributor.authorAu, C.T.
dc.date.accessioned2011-08-20T07:39:41Z
dc.date.available2011-08-20T07:39:41Z
dc.date.issued2006-05
dc.identifier.citationINTERNATIONAL JOURNAL OF MASS SPECTROMETRY,2006,253(1-2):30-37zh_CN
dc.identifier.issn1387-3806
dc.identifier.urihttp://dx.doi.org/doi:10.1016/j.ijms.2005.12.040
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/10464
dc.description.abstractMaking 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.zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectberyllium-doped anionic carbon clusterszh_CN
dc.subjectBeCn-zh_CN
dc.subjectbinary cluster anionszh_CN
dc.subjectdensity functional studyzh_CN
dc.titleParity alternation in the linear ground-state beryllium-doped carbon clusters BeCn- (n=1-8)zh_CN
dc.typeArticlezh_CN


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