Quantum chemical simulation of the electronic properties of new 'hybrid' nanostructures: metallocarbohedrenes (Sc, Ti, V)_8C_(12) incapsulated in single-walled boron-carbon-nitrogen nanotubes

摘要

The electronic properties of new quasi-one-dimensional crystals consisting of regular chains of metallocarbohedrenes Sc_8C_(12), Ti_8C_(12), and V_8C_(12) (T_h symmetry isomers) located inside single-walled (12,0)boron-carbon-nitrogen nanotubes were studied by calculating their band structures on the basis of the thigh-binding model within the Huckel approximation. Their electronic properties, the nature of inter-atomic bonds and relative stability are considered as a function of the composition and atomic structure f the tubes and the chemical composition of the metallocarbohedrenes.