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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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| Publicado no: | Beilstein J Nanotechnol |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Beilstein-Institut
2014
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4222394/ https://ncbi.nlm.nih.gov/pubmed/25383285 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3762/bjnano.5.184 |
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