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Molecular orbital treatment of some endohedrally doped C-60 systems
Date
2006-03-01
Author
Türker, Burhan Lemi
Gumus, S
Metadata
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This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
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The present review article is a collection of the theoretical studies about some endohedrally doped C-60 systems, based on density functional theory and ab initio calculations. The energies of the composite system, as well as molecular orbital energies depend on the type of dopant, symmetry of the system and the spin state. In the case of C@ C-60, the dopant interacts with the cage depending on the symmetry and spin state, whereas in Be@ C-60, Be is found to be unbound. In certain cases ( as Ca, Sc and Y) the interaction results in electron transfer from the dopant to the cage.
Subject Keywords
Organic Chemistry
,
Materials Chemistry
,
Polymers and Plastics
URI
https://hdl.handle.net/11511/62496
Journal
POLYCYCLIC AROMATIC COMPOUNDS
DOI
https://doi.org/10.1080/10406630600642444
Collections
Department of Chemistry, Article