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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 B n X ͑nϭ1,5,12; XϭBe, B, C͒ and B 20 clusters to see if clusters can be designed so as to increase theirdoi:10.1063/1.474360 fatcat:65vl25oua5fbzadlca46k53vie