New one-dimensional crystals of (Sc,Ti,V)8C12 metallocarbohedrenes in carbon and boron–nitrogen (12,0) nanotubes: quantum chemical simulation of the electronic structure

Quantum chemical simulation of new quasi-one-dimensional crystals (1D-M8C12@(12,0)C,BN-NT) consisting of regular chains of metallocarbohedrenes (met-cars M8C12, M=Sc, Ti, V) located inside single-walled (12,0) carbon or boron–nitrogen nanotubes were carried out in the 116-atomic cell model. Their electronic properties and chemical bonding are analyzed as a function of (i) nanotube type (carbon or BN), (ii) met-car type and (iii) mutual arrangement of met-cars and nanotubes.