Structure and stability of small boron clusters. A density functional theoretical study

Abstract

The structure and stability of small boron clusters B n ( n = 2–14) have been investigated employing density functional theory. The search for minima was performed using gradient methods at the local spin density level. Most of the final structures prefer planar or quasi-planar forms and can be considered to be fragments of a planar surface or segments of the surface of a sphere. From the curvature and the size of the convex clusters, we predict that this spherical cluster should consist of 90 boron atoms, and we propose that there may exist a group of elemental spherical boron clusters.