Structural and electronic properties of lithium endohedral doped carbon nanocapsules

Date

2007-02-01

Author

Pekoz, Rengin
Erkoç, Şakir

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Endohedral lithium and lithium ion doped carbon nanocapsule (CNC) systems have been theoretically investigated by performing semi-empirical molecular orbital method at the level of PM3 (UHF and/or RHF) type quantum chemical treatment in order to explore the energetics and electronic structures. The geometries of the studied systems have been optimized and the molecular properties, energies, some selected molecular orbital eigenvalues and dipole moments of the studied capsules are reported. Molecular dynamics simulations have been also performed to study the structural properties and energetics of endohedral lithium and lithium ion doped CNCs.

Subject Keywords

Atomic and Molecular Physics, and Optics, Electronic, Optical and Magnetic Materials, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57958

Journal

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

DOI

https://doi.org/10.1016/j.physe.2006.10.022

Collections

Department of Physics, Article

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Citation Formats

R. Pekoz and Ş. Erkoç, “Structural and electronic properties of lithium endohedral doped carbon nanocapsules,” PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, pp. 211–216, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57958.