Computational studies of torsional properties of single-walled carbon nanotubes

2010

Current thesis presents computational studies of the torsional twist in single walled carbon nanotubes (SWCNTs). Since SWCNTs can be viewed as rolled up graphene sheets, our aim is to explain their torsion constants via shear mod- ulus of graphene in pristine, and single- and double vacancy cases. In addition, fundamental energy gap response to torsion is investigated. Calculations of defected structures is computationally expensive as it requires larger simula- tion cell with large number of atoms. To reduce the cost of computations we take the advantage of chiral symmetry of nanotubes instead of translational one, and faster performance of density-functional tight-binding method compared …