Molecular orbital treatment of some endohedrally doped C-60 systems

Date

2006-03-01

Author

Türker, Burhan Lemi
Gumus, S

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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

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Citation Formats

B. L. Türker and S. Gumus, “Molecular orbital treatment of some endohedrally doped C-60 systems,” POLYCYCLIC AROMATIC COMPOUNDS, pp. 145–162, 2006, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62496.