Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes.

Research paper by Sarawut S Tontapha, Vithaya V Ruangpornvisuti, Banchob B Wanno

Indexed on: 07 Aug '12Published on: 07 Aug '12Published in: Journal of Molecular Modeling


The adsorption of CO onto Ni-doped boron nitride nanotubes (BNNTs) was investigated using density functional theory at the B3LYP/LanL2DZ level of theory. The structures of the Ni-doped BNNTs and their CO-adsorbed configurations were obtained. It was found that the strength of adsorption of CO onto Ni-doped perfect BNNTs is higher than that on defective BNNTs. The electronic properties of all of the adsorption configurations of CO on Ni-doped BNNTs are reported.