Structural and electronic properties of endofullerenes X@C-60

Date

2003-09-05

Author

Erkoç, Şakir
Turker, L

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Structural and electronic properties of certain endohedrally doped C-60 has been investigated by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism. Hydrogenated B, C, N, Al, Si, and P atoms have been put into C-60 as dopant. Hydrogenated aluminum dopant decreases the binding energy of fullerene, on the contrary it increases the heat of formation of the system. Furthermore hydrogenated aluminum and phosphorus dopants reduce the frontier molecular orbital energy gap of the system. Negative charge accumulation takes place on dopants in all the cases without generating the dipole moment. The endofullerenes, (MHn)@C-60, have been found to be stable but endothermic.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57964

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00343-9

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç and L. Turker, “Structural and electronic properties of endofullerenes X@C-60,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 195–199, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57964.