Some endohedrally beryllium doped C-116 structures - PM3 treatment

2002-07-26
Türker, Burhan Lemi
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.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

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Citation Formats
B. L. Türker, “Some endohedrally beryllium doped C-116 structures - PM3 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 127–132, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62273.