Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2010-12-06

Journal: CHEMICAL PHYSICS LETTERS

Included Journals: Scopus、EI、SCIE

Volume: 501

Issue: 1-3

Page Number: 16-19

ISSN: 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.