Ab initio study of B32 clusters:: competition between spherical, quasiplanar and tubular isomers

Using ab initio quantum-chemical methods, different novel structures of B-32 clusters have been investigated. The most stable isomers have quasiplanar or tubular structures often containing dove-tailed hexagonal pyramids. In contrast, hollow spheres are less stable. The stability can be understood as a competition between a curvature strain (favoring quasiplanar clusters) and elimination of dangling bonds (favoring tubular and cage structures). Atomic coordination is larger than in carbon clusters. (C) 1999 Elsevier Science B.V. All rights reserved.