Quantum chemical treatment of Li/Li+ doped defected carbon nanocapsules

Date

2008-06-01

Author

Pekoez, Rengin
Erkoç, Şakir

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Structural and electronic properties of and () doped mono-vacancy defected carbon nanocapsule (CNC) systems have been investigated theoretically by performing semi-empirical self-consistent-field (SCF) molecular orbital (MO) and density functional theory (DFT) methods. Semi-empirical SCF MO method at PM3 level has been considered to optimize fully the geometry of the CNCs in their ground states. The total energies of these structures were calculated using B3LYP exchange-correlation functional in DFT method with 6-31G basis set. The studied systems include doped (5,5) and (9,0) single-walled CNCs with mono-atom vacancies. The molecular properties, energies, some selected MO eigenvalues and dipole moments of the studied capsules have been reported. Furthermore, molecular dynamics simulations have been performed to study the structural properties and energetics of doped mono-vacancy defected CNCs.

Subject Keywords

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

URI

https://hdl.handle.net/11511/51994

Journal

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

DOI

https://doi.org/10.1016/j.physe.2007.12.011

Collections

Department of Physics, Article

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Citation Formats

R. Pekoez and Ş. Erkoç, “Quantum chemical treatment of Li/Li+ doped defected carbon nanocapsules,” PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, pp. 2752–2760, 2008, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51994.