Document Type
Article
Original Publication Date
1997
Journal/Book/Conference Title
Journal of Chemical Physics
Volume
107
Issue
1
DOI of Original Publication
10.1063/1.474360
Date of Submission
October 2015
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 chargedB++n clusters have also been studied to find the critical size for Coulomb explosion. The results are compared with existing experimental and theoretical data.
Rights
Niu, J., Rao, B. K., & Jena, P. Atomic and electronic structures of neutral and charged boron and boron-rich clusters. The Journal of Chemical Physics, 107, 132 (1997). Copyright © 1997 American Institute of Physics.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.474360