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Structural and electronic properties of lithium endohedral doped carbon nanocapsules
Date
2007-02-01
Author
Pekoz, Rengin
Erkoç, Şakir
Metadata
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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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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.