JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.588, ss.127-132, 2002 (SCI İndekslerine Giren Dergi)
Endohedrally Be species doped C-116, the strong dimer of C-60, structures are considered for PM3 (RHF) type semiempirical quantum chemical treatment. The structures were found to be stable but endothermic. However, Be@C-116 was found to be more stable and less endothermic than C-116 and Be-2@C-116 even found to be more stable and less endothermic than the others. The probable causes for this behavior are discussed. (C) 2002 Elsevier Science B.V. All rights reserved.