Estudo teórico do C60 sólido intercalado com FeCl3 e CrO3

Detalhes bibliográficos
Ano de defesa: 2011
Autor(a) principal: Pereira, Luzyanne de Jesus Mendonça lattes
Orientador(a): GUERINI, Silvete Coradi
Banca de defesa: Não Informado pela instituição
Tipo de documento: Dissertação
Tipo de acesso: Acesso aberto
Idioma: por
Instituição de defesa: Universidade Federal do Maranhão
Programa de Pós-Graduação: PROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCET
Departamento: DEPARTAMENTO DE FÍSICA/CCET
País: Brasil
Palavras-chave em Português:
Área do conhecimento CNPq:
Link de acesso: http://tedebc.ufma.br:8080/jspui/handle/tede/1592
Resumo: In this dissertation we present, by computational simulations based in the density functional theory implemented in the SIESTA code, a study on the electronic and energetic properties of face centered cubic (fcc) and body centered cubic (bcc) crystal strutures interspersed with FeCl3 and CrO3 molecules composed by fullerene C60. For this study we used LDA and GGA approximations to represent the exchange-correlation term. Our results suggest that fcc-C60 and bcc-C60 structures interspersed with FeCl3 and CrO3 molecules are stable in terms of the LDA approximation, with the structure interspersed with CrO3 being more energetically favorable . The electronic properties of these systems were analysed by means of projected density of states (PDOS). We have observed that the electronic properties of fcc-C60/bcc-C60 were a ect when interspersed with FeCl3 and CrO3 molecules. The pure fcc-C60/bcc-C60 structures are semiconductor materials with band gap energy around 1,58 eV. When the fcc-C60 interacts with FeCl3 and CrO3 molecules the band gap energy changes to 0.68 eV (semiconductor character ) and almost zero (metalic character), respectively. In the other hand, the bcc-C60 structure interacting with FeCl3 and CrO3 molecules presents metalic and semiconductor (with decreasing of the band gap from 1.58 to 1.20 eV) character, respectively.