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Ammonia deposition in fullerene: (NH3)(n) @C-60
Date
2003-11-17
Author
Erkoç, Şakir
Turker, L
Metadata
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Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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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