Ab initio theoretical studies on N₂₈, B₄N₂₄, B₁₂N₁₆, and B₁₆N₁₂ with T_d symmetry

Abstract

Structures, energies and vibrational hquencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16Nl2 with Td symmetry using ab initw quantum mechanical methods at the RHF/3-21G level. Each species is predicted to be both chemically and kinetically stable. Skeletal polyhedrons of all considered boron nitride hollow cage clusters are constructed from 5 and Smembered rings. KeywordsNitrogen cluster, boron nitride cluster, ab initio molecular orbital theory, fullerene