Quantum-Chemical Simulation of New Hybrid Nanostructures:Small Fullerenes C_(20) and C_(28) in Single-Walled Boron-Nitrogen Nanotubes

摘要

A quantum-chemical simulation of new hybrid nanostructures consisting of regular chains of the small fullerenes C_(20) and C_(28) encapsulated into the bulk of achiral zigzag single-walled boron-nitrogen nanotubes [(C_(20),C_(28))@BN-NT].The electronic properties and the nature of interatomic bonds in these nanostructures are analyzed as a function of the fullerene and the distances between fullerenes in the chain and between fullerenes and tube walls.The electronic characteristics of hybrid nanostructures are compared with those of "isolated" fullerenes and nanotubes,and (C_(20),C_(28)) + BN-NT structures simulating fullerene adsorption on tube surface as the initial stage of (C_(20),C_(28))@ BN-NT formation.