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Comparison Between Electride Characteristics of Li(3)@B(40) and Li(3)@C(60)

Density functional theory (DFT) based computation is performed on the endohedrally encapsulated Li(3) cluster inside the B(40) and C(60) cages namely, Li(3)@B(40) and Li(3)@C(60). For both these systems, the Li-Li bond lengths are shorter than that in the free Li(3) cluster. Due to confinement, the...

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Detalles Bibliográficos
Autores principales:	Das, Prasenjit, Chattaraj, Pratim Kumar
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2021
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8005563/ https://www.ncbi.nlm.nih.gov/pubmed/33791279 http://dx.doi.org/10.3389/fchem.2021.638581

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