An AM1 study on C-60@C-180 system

Türker L., Gumus S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.674, pp.15-18, 2004 (SCI-Expanded) identifier identifier


AM1 type (RHF) semi-empirical calculations are performed on endohedrally C-60 doped C-180 structure to examine the electronic and structural properties. The molecule is found to be stable but endothermic in nature. (C) 2004 Elsevier B.V. All rights reserved.