Atomic and electronic structures of neutral and charged boron and boron-rich clusters

Abstract

Ab initio molecular orbital theory based on both density functional formalism and quantum chemical methods has been used to calculate the equilibrium geometries, binding energies, ionization potentials, fragmentation patterns, and electronic structures of neutral and charged boron clusters containing up to six atoms. Calculations have also been performed on restricted geometries for BnX (n=1,5,12; X=Be, B, C) and B20 clusters to see if clusters can be designed so as to increase their stability. Energetics of doubly charged Bn++ clusters have also been studied to find the critical size for Coulomb explosion. The results are compared with existing experimental and theoretical data.