Ammonia deposition in fullerene: (NH3)(n) @C-60

Date

2003-11-17

Author

Erkoç, Şakir
Turker, L

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Deposition of ammonia molecules in fullerene has been investigated theoretically by performing semi-empirical molecular orbital calculation at PM3 level within RHF formalism. C-60 cluster has been doped endohedrally by ammonia molecules. Structural and electronic properties of the systems considered have been studied. It has been found that C60 cluster can store at most six ammonia molecules. The ammoniacal endofullerenes, (NH3)(n)@C-60, have been found stable but endothermic.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/51615

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00601-8

Collections

Department of Physics, Article

Citation Formats

Ş. Erkoç and L. Turker, “Ammonia deposition in fullerene: (NH3)(n) @C-60,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol. 640, pp. 57–61, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51615.