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dc.contributor.authorM.D. Chen
dc.contributor.authorX.B. Li
dc.contributor.authorL. Dang
dc.contributor.authorH. Liang
dc.contributor.authorQ.E. Zhang
dc.contributor.author张乾二
dc.contributor.authorC.T. Au
dc.date.accessioned2011-11-22T13:49:07Z
dc.date.available2011-11-22T13:49:07Z
dc.date.issued2005-02
dc.identifier.citationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2005,718(1-3):133-140zh_CN
dc.identifier.issn0166-1280
dc.identifier.urihttp://dx.doi.org/doi:10.1016/j.theochem.2005.01.002
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11221
dc.description.abstractWe have designed numerolas models of CnP3+ (n = 1-8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylene-like structure for even n and cumulenic-like structure for odd n. The CnP3+ (n = 1-8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies. (c) 2005 Elsevier B.V. All rights reserved.zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectphosphorus-doped carbon clusterszh_CN
dc.subjectCnP3+zh_CN
dc.subjectbinary cluster cationszh_CN
dc.subjectdensity function studyzh_CN
dc.titleA density functional study of phosphor-us-doped clusters CnP3+ (n=1-8)zh_CN
dc.typeArticlezh_CN


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