Dependence of the Dipole Moment of Functionalized Carbon Nanotubes of Chair Type on Their Length

Abstract

The dependence of the electronic energy characteristics of single-walled carbon nanotubes of the chair type (3, 3) and (4, 4) functionalized by the boundary hydrogen and fluorine atoms on the tube length was studied by the semiempirical MNDO quantum-chemical method within the framework of the molecular cluster model. The results of calculations showed a tendency toward saturation of the charges of the boundary atoms at a length of 20 unit cells along the tube axis. The dipole moment of the functionalized carbon nanotubes reached saturation at a length of 40 unit cells along the axis. The dipole moment of saturation increased with the tube diameter. This effect is manifested for various one-dimensional structures.