Crystal orbital study on the zigzag single-walled carbon nanotubes with multi-dichlorocarbene addition

Structure and electronic properties of zigzag single-walled carbon nanotubes with multi-dichlorocarbene addition are investigated using self-consistent field crystal orbital method. It is found that the addition can cause large deformation of the tubes and significantly modify the band structures. The addition can even cause semiconductor–metal phase transition. Furthermore, the mobility and conductivity are also calculated using the deformation potential approach for the addition systems.