Metal atom endohedrally doped C-20 cage structure: (X@C-20; X = Ni, Fe, Co)

Date

2005-10-01

Author

Erkoç, Şakir

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The C-20 cage structure (X@C-20; X = Fe, Co, Ni) endohedrally doped with a metal atom has been investigated theoretically by performing molecular-mechanics optimizations, and semi-empirical PM3 level and density functional theory B3LYP/6-31G* level calculations within UHF formalism. Calculations have been performed with different spin configurations for the neutral systems.

Subject Keywords

Mathematical Physics, Computational Theory and Mathematics, General Physics and Astronomy, Statistical and Nonlinear Physics, Computer Science Applications

URI

https://hdl.handle.net/11511/51816

Journal

INTERNATIONAL JOURNAL OF MODERN PHYSICS C

DOI

https://doi.org/10.1142/s0129183105008138

Collections

Department of Physics, Article

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Citation Formats

Ş. Erkoç, “Metal atom endohedrally doped C-20 cage structure: (X@C-20; X = Ni, Fe, Co),” INTERNATIONAL JOURNAL OF MODERN PHYSICS C, pp. 1553–1560, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51816.