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Please use this identifier to cite or link to this item: http://acervodigital.unesp.br/handle/11449/41829
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dc.contributor.authorFerreira, Marcio Douvel-
dc.contributor.authorSantos, Jose Divino-
dc.contributor.authorTaft, C. A.-
dc.contributor.authorLongo, Elson-
dc.contributor.authorMartins, Joao B. L.-
dc.date.accessioned2014-05-20T15:33:06Z-
dc.date.accessioned2016-10-25T18:09:34Z-
dc.date.available2014-05-20T15:33:06Z-
dc.date.available2016-10-25T18:09:34Z-
dc.date.issued2009-07-01-
dc.identifierhttp://dx.doi.org/10.1016/j.commatsci.2009.02.030-
dc.identifier.citationComputational Materials Science. Amsterdam: Elsevier B.V., v. 46, n. 1, p. 233-238, 2009.-
dc.identifier.issn0927-0256-
dc.identifier.urihttp://hdl.handle.net/11449/41829-
dc.identifier.urihttp://acervodigital.unesp.br/handle/11449/41829-
dc.description.abstractWe have computer-aided designed {[(MgF2)(2)](n)}(m) (with n = 6, 8, 10, 12, 14, 16, 18, 20, 30, and m = 1, 2, 3) nanotubes. The structural and electronic properties were calculated using the Hartree-Fock and B3LYP methods with the Huzinaga basis set, in order to determine charge, relative energies and optimized structural parameters. The conformational stability was investigated as a function of the unit number along the circumference and the structural parameters. The calculated geometric and electronic properties were compared with available experimental data. (C) 2009 Elsevier B.V. All rights reserved.en
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)-
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)-
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ)-
dc.description.sponsorshipQTEA/UEG-
dc.format.extent233-238-
dc.language.isoeng-
dc.publisherElsevier B.V.-
dc.sourceWeb of Science-
dc.subjectNanotubesen
dc.subjectAb initioen
dc.subjectMgF2, Huzinaga basis seten
dc.subjectB3LYPen
dc.subjectHartree-Focken
dc.titleSingle walled MgF2 nanotubesen
dc.typeoutro-
dc.contributor.institutionUniv Estadual Goias-
dc.contributor.institutionCentro Brasileiro de Pesquisas Físicas (CBPF)-
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)-
dc.contributor.institutionUniversidade de Brasília (UnB)-
dc.description.affiliationUniv Estadual Goias, UnUCET, BR-75110390 Anapolis, Go, Brazil-
dc.description.affiliationCBPF, BR-22290180 Rio de Janeiro, Brazil-
dc.description.affiliationUNESP, Inst Quim, LIEC, BR-14801907 Araraquara, SP, Brazil-
dc.description.affiliationUniversidade de Brasilia (UnB), Inst Quim, BR-70904970 Brasilia, DF, Brazil-
dc.description.affiliationUnespUNESP, Inst Quim, LIEC, BR-14801907 Araraquara, SP, Brazil-
dc.identifier.doi10.1016/j.commatsci.2009.02.030-
dc.identifier.wosWOS:000267928700032-
dc.rights.accessRightsAcesso restrito-
dc.relation.ispartofComputational Materials Science-
Appears in Collections:Artigos, TCCs, Teses e Dissertações da Unesp

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