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Boron fullerenes with 32-56 atoms: Irregular cage configurations and electronic properties

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Indexed by:期刊论文

Date of Publication:2010-12-06

Journal:CHEMICAL PHYSICS LETTERS

Included Journals:SCIE、EI、Scopus

Volume:501

Issue:1-3

Page Number:16-19

ISSN No.:0009-2614

Abstract:Unbiased search by first-principles simulated annealing revealed irregular cage configurations for medium- sized B(n) clusters (namely, boron fullerene) with n = 32-56, which are more stable than the previously proposed symmetric cages. The stability of these irregular cages can be understood by the three-center bonds as well as the polygonal holes on the cage surface. The delocalized distribution of molecular orbitals as well as the negative nucleus-independent chemical shifts (NICS) values for each boron cage indicates strong aromaticity. (C) 2010 Elsevier B. V. All rights reserved.

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