Cálculo de propriedades magnéticas de complexos de metais de transição usando a teoria do funcional da densidade

Detalhes bibliográficos
Ano de defesa: 2013
Autor(a) principal: Florencio, Antonio da Silva
Orientador(a): Não Informado pela instituição
Banca de defesa: Não Informado pela instituição
Tipo de documento: Tese
Tipo de acesso: Acesso aberto
Idioma: por
Instituição de defesa: Programa de Pós-graduação em Química
Química
Programa de Pós-Graduação: Não Informado pela instituição
Departamento: Não Informado pela instituição
País: Não Informado pela instituição
Palavras-chave em Português:
Link de acesso: https://app.uff.br/riuff/handle/1/20712
Resumo: This work presents results of DFT calculations that contributed to the understanding of magnetic interactions present in molecular magnetic systems. Firstly, the magnetic coupling between dimmers formed by ions and/or radicals with S = 1/2 was modeled. In a second step, the magnetic coupling between more complex dimmers, formed by metal ions with magnetic spin moment S ≠ 1/2, as Fe(III) and Mn(III). Finally, were analyzed more complex systems, containing four magnetic centers, as {Ni4O4}, {Co4O4}, {Mn4O6}, {Mn2Co2O6}, and a Cu(II) - nitronyl nitroxide chain were also studied. The broken symmetry and the fragment approaches were used to calculate the magnetic coupling constant of these systems. Moreover, the studies of the electronic structure of thesesystems allowed us to rationalize the pathways for magnetic interactions. In simpler systems methodology employing plane waves was applied and the result using periodic boundary conditions was compared with those obtained using molecular approaches. The magneto-structural relationship performed for some systems showed the strong dependence of the magnetic properties on small structural changes, especially bond angles.