Structural and electronic properties of defected carbon nanocapsules

Date

2007-06-01

Author

Pekoez, Rengin
Erkoç, Şakir

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Structural and electronic properties of defected carbon nanocapsule systems have been investigated theoretically by performing semi-empirical molecular orbital and density functional theory methods. Geometries of the structures have been optimized by applying PM3 level of calculations within restricted Hartree Fock formalism and electronic information have been obtained by applying B3LYP level of density functional theory calculation using 3-21G basis set. The studied systems include (5,5) and (9,0) single-walled carbon nanocapsules with mono atom vacancies and StoneWale defects. Molecular dynamics simulations have also been performed to study the structural properties and energetics of the defected structures.

Subject Keywords

Defected carbon nanocapsule, PM3 and DFT method, MD simulations

URI

https://hdl.handle.net/11511/57835

Journal

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE

DOI

https://doi.org/10.1166/jctn.2007.2364

Collections

Department of Physics, Article

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Citation Formats

R. Pekoez and Ş. Erkoç, “Structural and electronic properties of defected carbon nanocapsules,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp. 764–771, 2007, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57835.