title: Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes.
abstract: 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.
authors.affiliation: Center of Excellence for Innovation in Chemistry and Department of Chemistry, Faculty of Science, Mahasarakham University, Maha Sarakham, 44150, Thailand.
authors.forename: Sarawut
authors.initials: S
authors.lastname: Tontapha
authors.forename: Vithaya
authors.initials: V
authors.lastname: Ruangpornvisuti
authors.forename: Banchob
authors.initials: B
authors.lastname: Wanno