Suphawarat Phalinyot, Chanukorn Tabtimsai, Banchob Wanno
The structural properties, electronic properties, and adsorption abilities for nitrogen monoxide (NO) molecule adsorption on pristine and transition metal (TM =V, Cr, Mn, Nb, Mo, Tc, Ta, W, and Re) doping on B or N site of armchair (5,5) single-walled boron nitride nanotube (BNNT) were investigated using the density functional theory method. The binding energies of TMdoped BNNTs reveal that the Mo atom doping exhibits the strongest binding ability with BNNT. In addition, the NO molecule weakly interacts with the pristine BNNT, whereas it has a strong adsorption ability on TM-doped BNNTs. The increase in the adsorption ability of NO molecule onto the TM-doped BNNTs is due to the geometrical deformation on TM doping site and the chargetransferbetweenTM-dopedBNNTsandNOmolecule.Moreover,asignificantdecreaseinenergygapoftheBNNTafter TM doping is expected to be an available strategy for improving its electrical conductivity. These observations suggest that NO adsorptionandsensingabilityofBNNTcouldbegreatlyimprovedbyintroducingappropriateTMdopant.Therefore, TM-doped BNNTs may be a useful guidance to be storage and sensing materials for the detection of NO molecule.