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dc.contributor.authorXiao, JM
dc.contributor.authorLin, MH
dc.contributor.author林梦海
dc.contributor.authorChiu, YN
dc.contributor.authorFu, MZ
dc.contributor.authorLai, ST
dc.contributor.authorLi, NN
dc.date.accessioned2012-08-01T01:13:24Z
dc.date.available2012-08-01T01:13:24Z
dc.date.issued2000-05-09
dc.identifier.citationJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,1998,428:149-154zh_CN
dc.identifier.issn0166-1280
dc.identifier.urihttp://dx.doi.org/10.1016/S0166-1280(97)00271-6
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13379
dc.description.abstractIn this paper, the three possible fullerene isomers of C-40 and their derivatives are investigated employing ab initio methods with using 3 Gauss type orbitals instead of one Slater type orbital (STO-3G). Of the three structures, two have D-5d symmetry [D-5d(I) and D-5d(II)], the other has T-d symmetry. Through the full optimized calculation, the predicted order of stability for isomers is found to be D-5d(I) > T-d > D-5d(II) Energies and properties of the negative ion and positive ions of different kinds of C-40 are calculated. Generally, the stability of negative ions is better than positive ions. The hydrogenated C-40 has also been studied. It can be concluded that the most active center for adding hydrogen is the vertex of three adjacent pentagons. (C) 1998 Elsevier Science B.V.zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.subjectC-40zh_CN
dc.subjecthydrofullerenezh_CN
dc.subjectab initio calculationszh_CN
dc.titleThe structures of fullerene C-40 and its derivativeszh_CN
dc.typeArticlezh_CN


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