Structure and Energetic of Bn (n = 2–12) Clusters: Electronic Structure Calculations

Abstract

The electronic and geometric structures, total and binding energies, first and second energy differences, harmonic frequencies, point symmetries, and highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of small and neutral B-n (n = 2-12) clusters have been investigated using density functional theory (DFT), B3LYP with 6-311 + + G(d,p) basis set. Linear, planar, convex, quasi-planar, three-dimensional (3D) cage, and open-cage structures have been found. None of the lowest energy structures and their isomers has an inner atom; i.e., all the atoms are positioned at the surface. Within this size range, the planar and quasi-planar (convex) structures have the lowest energies. The first and the second energy differences are used to obtain the most stable sizes. A simple growth path is also discussed with the studied sizes and isomers. The results have been compared with previously available theoretical and experimental works. (C) 2006 Wiley Periodicals, Inc.