Author:Mashapa, MG; Chetty, N; Ray, Suprakas SDate:Sep 2012A systematic study of vacancies in single-walled carbon nanotubes and boron nitride nanotubes was carried out. First principles calculations within the framework of density functional theory using the CASTEP code are used to optimize fully ...Read more
Author:Mashapa, MG; Chetty, N; Ray, Suprakas SDate:Oct 2012Spin polarized density functional theory has been used to investigate the structural stability and electronic properties of extrinsic and intrinsic defects in boron nitride nanotubes. Carbon substitutional defects under nitrogen rich and ...Read more
Author:Mashapa, MG; Chetty, N; Ray, Suprakas SDate:Oct 2012The effect of divacancies on the stability, structural and electronic properties of carbon and boron nitride nanotubes is studied using the ab initio density functional method. VBBN is more stable in the boron-rich and less stable in the ...Read more
