Ab initio study of an organic molecule interacting with a silicon-doped carbon nanotube

摘要

The electronic structure of an organic molecule interacting with a Si-doped single-wall carbon nanotube is studied through first principles calculations based on density functional theory. The silicon substitutional doping on (10, 0) semiconductor carbon nanotube introduces an empty level in the gap. Differently to the weak physisorption resulting of direct interaction of an organic molecule to the tube surface, the binding energy of the molecule through the Si-site is shown to be much stronger. The band structure for the resulting system presents one half-filled level in the gap. A study of one particular single organic molecule (S{sub}2C{sub}6H{sub}5) connected to the tube through a Si-site is presented.