Some endohedrally beryllium doped C-116 structures - PM3 treatment

Date

2002-07-26

Author

Türker, Burhan Lemi

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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.

Subject Keywords

C-116, Strong dimer, C-60 dimer, Endohedral doping, PM3 calculations

URI

https://hdl.handle.net/11511/62273

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(02)00150-1

Collections

Department of Chemistry, Article

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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.