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dc.contributor.advisor1Batista, Miguel Gustavo de Campos-
dc.contributor.advisor1Latteshttp://lattes.cnpq.br/7269889225548975pt_BR
dc.creatorAquino, Rafaela Moraes de-
dc.creator.Latteshttp://lattes.cnpq.br/6106729698928698pt_BR
dc.date.accessioned2018-05-04T14:00:32Z-
dc.date.available2018-05-04T14:00:32Z-
dc.date.issued2018-05-04-
dc.identifier.urihttp://localhost:8080/handle/prefix/21-
dc.description.abstractWe studied the metallic clusters of Nionium, especifically: Nb4; Nb6; Nb8 and Nb10. We find stable geometries through several possible conformers, and calculate some properties of the clusters. Nomely: the total energy, binding energy, highest ocuppied molecular orbital, lowest unocuppied molecular orbital, chemical potential, hardeness, softness, and the electrophilicity. The Density Functional Theory (DFT) is used in modelling process, and the software to implement the calculations was the general atomic and molecular eletronic structure system (GAMESS).pt_BR
dc.description.resumoEstudamos os aglomerados metálicos de Nióbio, especificamente, Nb4, Nb6, Nb8 e Nb10. Encontramos geometrias estáveis através de vários confórmeros possíveis, calculamos algumas propriedades dos aglomerados, onde incluímos a energia total, energia de ligação, highest ocuppied molecular orbital (HOMO), lowest unocuppied molecular orbital (LUMO), o potencial químico, a dureza, a maciez, e a eletrofilicidade. Usamos density functional theory (DFT) no processo de modelagem, e o software utilizado para implementar os cálculos foi o general atomic and molecular electronic structure system (GAMESS).pt_BR
dc.description.provenanceSubmitted by biblioteca biblioteca (biblioteca@ufrr.br) on 2018-05-04T14:00:32Z No. of bitstreams: 1 Estudo de aglomerados metálicos de Nióbio.pdf: 850606 bytes, checksum: 539c349f57c44f57ee5c5338ef0bb592 (MD5)en
dc.description.provenanceMade available in DSpace on 2018-05-04T14:00:32Z (GMT). No. of bitstreams: 1 Estudo de aglomerados metálicos de Nióbio.pdf: 850606 bytes, checksum: 539c349f57c44f57ee5c5338ef0bb592 (MD5) Previous issue date: 2018-05-04en
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superiorpt_BR
dc.languageporpt_BR
dc.publisherUniversidade Federal de Roraimapt_BR
dc.publisher.countryBrasilpt_BR
dc.publisher.departmentCCT - Centro de Ciência e Tecnologiapt_BR
dc.publisher.programPPGFIS - Programa de Pós-Graduação em Físicapt_BR
dc.publisher.initialsUFRRpt_BR
dc.rightsAcesso Abertopt_BR
dc.subjectAglomerado metálicopt_BR
dc.subjectNióbiopt_BR
dc.subjectTeoria do funcional da densidadept_BR
dc.subject.cnpqCNPQ::CIENCIAS EXATAS E DA TERRA::FISICApt_BR
dc.titleEstudo de aglomerados metálicos de Nióbiopt_BR
dc.typeDissertaçãopt_BR
Appears in Collections:PPGFIS - Programa de Pós-Graduação em Física

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