DFT investigation of NH3, PH3, and AsH3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes
文摘
Transition metal-doped single wall carbon nanotubes and their adsorption with NH3, PH3 and AsH3 molecules were investigated using a DFT method. Adsorptions of NH3, PH3 and AsH3 molecules on pristine single wall carbon nanotubeswere improved by transition metal doping. Structural and electronic properties of single wall carbon nanotubes were significantly changed by transition metal doping and gas adsorptions.