The binary boron lithium clusters B12Lin with n = 1–14: in search for hydrogen storage materials

Molecular structures and properties of the binary clusters containing twelve boron atoms mixed with n lithium atoms, B12Lin with n = 1–14, were investigated using density functional theory with the TPSSh functional and the 6-311+G(d) basis set. Energetic parameters including relative energies, avera...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-11, Vol.23 (43), p.24866-24877
Main Authors: Long Van Duong, Nguyen Thanh Si, Hung, Nguyen Phi, Nguyen, Minh Tho
Format: Article
Language:English
Subjects:
Bonding strength
Boron
Chemical bonds
Clusters
Density functional theory
Electronic structure
Hydrogen
Hydrogen storage materials
Isomers
Lithium
Molecular structure
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Summary:Molecular structures and properties of the binary clusters containing twelve boron atoms mixed with n lithium atoms, B12Lin with n = 1–14, were investigated using density functional theory with the TPSSh functional and the 6-311+G(d) basis set. Energetic parameters including relative energies, average binding energies and second-order energies of the entire series were predicted using the coupled-cluster theory (U)CCSD(T) in conjunction with the cc-pVTZ basis set. Several lowest-lying isomers were determined for each size B12Lin whose energies differ from each other by
ISSN:1463-9076
1463-9084
DOI:10.1039/d1cp03682c