Density Functional Theory Studies of Defects in the (5,5) Silicon Nanotube

Abstract

We have performed density functional theory (DFT) calculations to investigate the properties of defect in a<br />representative armchair model of silicon nanotubes (SiNTs). To this aim, the structures of pristine and defective<br />(5,5) SiNTs have been optimized and the properties such as bond lengths, total energies, binding energies,.<br />formation energies, gap energies, and dipole moments have been evaluated for the optimized structures. The<br />results indicate that the evaluated properties could yield the effects of the defect on the properties of pristine<br />SiNT.