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Title: The high stability of boron-doped lithium clusters Li5B, Li6B+/- and Li7B: A case of the phenomenological shell model
Authors: Truong, Ba Tai
Nguyen, Minh Tho # ×
Issue Date: Apr-2010
Publisher: Elsevier science bv
Series Title: Chemical physics letters vol:489 issue:1-3 pages:75-80
Abstract: A quantum chemical investigation of the clusters Li5B, Li6B+, Li6B and Li7B was performed using the DFT, MP2 and CCSD(T) methods. The high symmetry structures (C-4v, (1)A(1)), (Oh, (1)A(1g)) and (D-5h, (1)A'(1)) turnout to be the global minima for Li5B, Li6B+ and Li7B, respectively. These clusters are predicted to be highly stable species with large vertical ionization energies, and large HOMO-LUMO gaps. Chemical bonding of clusters was probed using an electron localizability indicator (ELI) which indicates a large aromatic character. The high stability of these clusters can be accounted for by the phenomenological shell model. (C) 2010 Elsevier B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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