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Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

The geometric and electronic structure of the MIL-47(V) metal-organic framework (MOF) is investigated by using ab initio density functional theory (DFT) calculations. Special focus is placed on the relation between the spin configuration and the properties of the MOF. The ground state is found to be...

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Detalles Bibliográficos
Autores principales:	Vanpoucke, Danny E P, Jaeken, Jan W, De Baerdemacker, Stijn, Lejaeghere, Kurt, Van Speybroeck, Veronique
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Beilstein-Institut 2014
Materias:	Full Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4222394/ https://www.ncbi.nlm.nih.gov/pubmed/25383285 http://dx.doi.org/10.3762/bjnano.5.184

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