Substitutionally B, N and P doped C-80 - an AM1 study

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.638, pp.63-67, 2003 (SCI-Expanded) identifier identifier


Substitutionally B, N and P doped C-80, namely BC79, NC79 and PC79 were subjected to AM I (unrestricted Hartree-Fock) type semiempirical quantum chemical treatment. The stabilities of the structures, the molecular orbital energies and some physicochemical properties were considered. (C) 2003 Elsevier B.V. All rights reserved.