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Single walled MgF2 nanotubes

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dc.contributor.authorFerreira, Marcio Douvel
dc.contributor.authorSantos, Jose Divino
dc.contributor.authorTaft, C. A.
dc.contributor.authorLongo, Elson [UNESP]
dc.contributor.authorMartins, Joao B. L.
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.date.accessioned2014-05-20T15:33:06Z
dc.date.available2014-05-20T15:33:06Z
dc.date.issued2009-07-01
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.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.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.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.doi10.1016/j.commatsci.2009.02.030
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/11449/41829
dc.identifier.wosWOS:000267928700032
dc.language.isoeng
dc.publisherElsevier B.V.
dc.relation.ispartofComputational Materials Science
dc.relation.ispartofjcr2.530
dc.relation.ispartofsjr1,766
dc.rights.accessRightsAcesso restritopt
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.typeArtigopt
dcterms.licensehttp://www.elsevier.com/about/open-access/open-access-policies/article-posting-policy
dcterms.rightsHolderElsevier B.V.
dspace.entity.typePublication
relation.isOrgUnitOfPublicationbc74a1ce-4c4c-4dad-8378-83962d76c4fd
relation.isOrgUnitOfPublication.latestForDiscoverybc74a1ce-4c4c-4dad-8378-83962d76c4fd
unesp.campusUniversidade Estadual Paulista (UNESP), Instituto de Química, Araraquarapt
unesp.departmentBioquímica e Tecnologia - IQpt

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Araraquara - IQAR - Instituto de Química