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

Using ab initio quantum-chemical methods, different novel structures of B32 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.