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Models of Molecular Structures of Hexa-Nuclear Al(n)Fe(m) Metal Clusters (n + m = 6): DFT Quantum-Chemical Design

By using the density functional theory (DFT) method at the OPBE/QZVP level, key parameters of molecular structures of six-atomic (heterobi)nuclear metal clusters with an Al(n)Fe(m) composition (n + m = 6) (bond lengths, bond angles, and torsion (dihedral) angles) were calculated. It was found that e...

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Detalles Bibliográficos
Autores principales:	Mikhailov, Oleg V., Chachkov, Denis V.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865671/ https://www.ncbi.nlm.nih.gov/pubmed/33514023 http://dx.doi.org/10.3390/ma14030597

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