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dc.contributor.authorChen, M. D.
dc.contributor.authorLiu, J.
dc.contributor.authorChen, Q. B.
dc.contributor.authorZhang, Q. E.
dc.contributor.author张乾二
dc.contributor.authorAu, C. T.
dc.date.accessioned2011-05-24T04:42:58Z
dc.date.available2011-05-24T04:42:58Z
dc.date.issued2007-02
dc.identifier.citationINTERNATIONAL JOURNAL OF MASS SPECTROMETRY,2007,262(1-2):136-143zh_CN
dc.identifier.issn1387-3806
dc.identifier.urihttp://dx.doi.org/doi:10.1016/j.ijms.2006.11.005
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/9125
dc.description.abstractMaking 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.zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectbinary clusterzh_CN
dc.subjectdianionszh_CN
dc.subjectCnS2-zh_CN
dc.subjectsulfur-doped clusterszh_CN
dc.subjectdensity functional studyzh_CN
dc.titleParity alternation of linear ground-state CnS2- (n=6-18) clusterszh_CN
dc.typeArticlezh_CN


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