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Structural and electronic properties of defected carbon nanocapsules

2007-06-01
Pekoez, Rengin
Erkoç, Şakir
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.