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Magnetism and multiplets in metal-phthalocyanine molecules

Magnetism and multiplets for metal-phthalocyanine (MPc) molecules with transition-metals (M) of Mn and Co were investigated based on the constraint density functional theory calculations by imposing density matrix constraint on the d-orbital occupation numbers. For the MnPc, the ground state is foun...

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Detalhes bibliográficos
Main Authors: Kitaoka, Y., Sakai, T., Nakamura, K., Akiyama, T., Ito, T.
Formato: Artigo
Idioma:Inglês
Publicado em: American Institute of Physics 2013
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3618089/
https://ncbi.nlm.nih.gov/pubmed/23606755
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4795742
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