SYSTEMATIC LSD INVESTIGATION ON CATIONIC BORON CLUSTERS - BN+ (N=2-14)

The geometrical structures and properties of small cationic boron clusters B(n)+ (n = 2-14) have been investigated using the local spin density (LSD) formalism. The nonlocal correction has also been calculated. The linear search for minima on the potential energy surface has been performed using analytical gradients of the LSD total energy. Most of the final structures of the cationic boron clusters prefer planar or quasi-planar nuclear arrangements and can be considered as fragments of a planar surface or as segments of a sphere. The calculated adiabatic ionization potentials of B(n) exhibit features that are analogous to those of measured ionization potentials for boron clusters. Most of the calculated normal modes of the cationic clusters have frequencies that are around 1000 cm-1 and have strong infrared intensities, and they correspond quite well with analogous properties of solid boron. (C) 1994 John Wiley & Sons, Inc.