Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

Comparison Between Electride Characteristics of Li3@B40 and Li3@C60

Density functional theory (DFT) based computation is performed on the endohedrally encapsulated Li3 cluster inside the B40 and C60 cages namely, Li3@B40 and Li3@C60. For both these systems, the Li-Li bond lengths are shorter than that in the free Li3 cluster. Due to confinement, the Li-Li vibrationa...

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Bibliographic Details
Main Authors: Prasenjit Das, Pratim Kumar Chattaraj
Format: Article
Language:English
Published: Frontiers Media S.A. 2021-03-01
Series:Frontiers in Chemistry
Subjects:
endohedral encapsulation
electride
non-nuclear attractor
electron localization function basin
nonlinear optical properties properties
Online Access:https://www.frontiersin.org/articles/10.3389/fchem.2021.638581/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2021.638581/full

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