Atomic and electronic structures of endohedral B36N36 clusters with doping elements studied by molecular orbital calculations

摘要

Atomic and electronic structures of endohedral B36N36 clusters with doping elements were studied by molecular orbital calculations. Total energy calculation showed that some elements stabilize and expand the B36N36 structure. Band gap energies of the B36N36 clusters were found to be reduced by introducing a metal atom inside the cluster, which indicates controllability of the energy gap. (C) 2004 Elsevier B.V. All rights reserved.