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dc.contributor.authorLin, MH
dc.contributor.author林梦海
dc.contributor.authorChen, MD
dc.contributor.authorZhang, QE
dc.contributor.author张乾二
dc.contributor.authorChiu, YN
dc.contributor.authorLai, ST
dc.date.accessioned2012-08-13T04:24:34Z
dc.date.available2012-08-13T04:24:34Z
dc.date.issued2001-03-15
dc.identifier.citationELECTRONIC JOURNAL OF THEORETICAL CHEMISTRY,1997,2:109-117zh_CN
dc.identifier.issn1082-4928
dc.identifier.urihttp://dx.doi.org/doi: 10.1002/ejtc.38
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13481
dc.description.abstractThe geometrical structures and electronic properties of fullerene C-44 and its hydrogenates have been studied by using an ab initio method. The calculated results show that C-44 has four isomer conformations and their symmetries belong to D-3h or D-3d Isomer 1(D-3h(a) is the most stable. Adding hydrogen to C-44 isomers gives various exo-hydrogenates with the stability order for the carbon site in the cage as follows: 5(5)5 > 5(5)6 similar to 6(5)6 > 6(6)6. This paper also discusses the aspects that influence stability: geometrical and electronic factors. (C) 1997 by John Wiley & Sons, Ltd.zh_CN
dc.language.isoenzh_CN
dc.publisherJOHN WILEY & SONS LTDzh_CN
dc.subjectfullerenezh_CN
dc.subjectexo-hydrogenatezh_CN
dc.subjectab initiozh_CN
dc.titleAb initio study on fullerene C-44 and its hydrogenateszh_CN
dc.typeArticlezh_CN


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