Some endohedrally carbon doped C-60 systems: AM1 treatment

Date

2004-06-22

Author

Türker, Burhan Lemi

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Endohedrally carbon doped C-60 systems, nC@C-60, with n = 1, 5, 10, 15 as well as [C@C-60](+2) and [5C@C-60](+2) forms have been subjected to AM I (RHF) type semiempirical quantum chemical analysis. The results indicate that they are stable but endothermic structures. The endohedral dopants have some influence on the molecular orbital properties of the cage and this effect gets more pronounced as the number of dopants increases. Calculated vibrational spectra are presented.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62267

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.03.026

Collections

Department of Chemistry, Article

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Citation Formats

B. L. Türker, “Some endohedrally carbon doped C-60 systems: AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 25–31, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62267.