Interaction between Li+ and C60 molecules

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dc.contributor.authorSantos, J. D.
dc.contributor.authorBulhões, L. O S
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorVarela, José Arana [UNESP]
dc.contributor.institutionUniversidade Federal de São Carlos (UFSCar)
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.date.accessioned2014-05-27T11:18:00Z
dc.date.available2014-05-27T11:18:00Z
dc.date.issued1995-05-30
dc.description.abstractMNDO calculations with complete geometry optimization were used to calculate the interaction between Li+ and C60, C- 60 and C2- 60 molecules. In order to determine the more stable configuration, Li+ was approximated to the C60 molecule or to their reduced forms from 10 Å up to the geometric center of the molecule. From the simulations we determine that Li+ remains close to the surface at 5 Å from the geometric center of the C60 molecules. © 1995.en
dc.description.affiliationLaboratório Interdisciplinar de Electroquímica e Cerâmica Departamento de Química Universidade Federal de São Carlos, Caixa Postal 676, 13565-905 São Carlos, SP
dc.description.affiliationInstituto de Quimica - UNESP, Caixa Postal 335, 14800-900 Araraquara, SP
dc.description.affiliationUnespInstituto de Quimica - UNESP, Caixa Postal 335, 14800-900 Araraquara, SP
dc.format.extent149-152
dc.identifierhttp://dx.doi.org/10.1016/0166-1280(94)03994-V
dc.identifier.citationJournal of Molecular Structure: THEOCHEM, v. 335, n. 1-3, p. 149-152, 1995.
dc.identifier.doi10.1016/0166-1280(94)03994-V
dc.identifier.issn0166-1280
dc.identifier.scopus2-s2.0-0041593214
dc.identifier.urihttp://hdl.handle.net/11449/64612
dc.identifier.wosWOS:A1995RE18700020
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Structure: THEOCHEM
dc.rights.accessRightsAcesso restrito
dc.sourceScopus
dc.titleInteraction between Li+ and C60 moleculesen
dc.typeArtigo
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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