Theoretical studies of molecular adsorption on pure and carbon doped boron nitride nanotubes BNNTs by density functional methods

Abstract

The current PhD research work aimed to investigate the properties of the Boron nitride Nanotubes that are now recognised as an exciting and intriguing class of nanomaterials by the scientific community worldwide. The study presented in the thesis also explores their modification through C-doping and molecular adsorption over their surface, with aview to expand their applicability in the field of nanomedicine and optoelectronic devices. The DFT studies that have been established as a benchmark computational tool to study the adsorption over the nanosurface have been employed to perform the calculations reported in the thesis. The thesis embodies detailed investigations on the alterations in the structural and electronic properties of the BNNTs upon carbon-doping and interaction with the molecules. newline