Author:

Keywords:

Boron clusters, bowl boron clusters, boron fullerenes, boron triple ring, boron conundrum, Aromaticity, Science & Technology, Physical Sciences, Chemistry, Physical, Physics, Atomic, Molecular & Chemical, Chemistry, Physics, DISK AROMATICITY, CURRENTS, PLANAR, 02 Physical Sciences, 03 Chemical Sciences, 10 Technology, Chemical Physics, 34 Chemical sciences, 51 Physical sciences

Abstract:

Geometries and bonding of B30, B36, B40 and B42 clusters were studied using quantum chemical computations. The bowl B30 and B36 and planar B42 clusters exhibit disk aromaticity. Diatropic ring current is strong in B30 and weaker in B42. A fullerene-like B40 (D2d) having two hexagons and four heptagons was found as the lowest-lying isomer. Such a fullerene whose MOs closely mimic those of the buckyball B80, represents novel structural feature of boron clusters. The most stable B 42 (C2h) isomer is a triple ring tube with consistent σ + π diatropic magnetic responses making it a tubular aromatic species. © 2014 Elsevier B.V. All rights reserved.