Theoretical Study Of Adsorption CO Molecule On Palladium-Doped Boron Nitride Nanotubes

Recently, the gas senor characteristics of the BNNTs become a hot topic for the scientific research. In order to let the BNNTs become a semiconductor, improve the sensitivity and selectivity with the gas molecules. We need to modified surface of the BNNTs. The pristine BNNT is insulator and did not sensitivity with the CO molecules. In this paper we research the interaction of the CO molecules and the BNNTs.In this paper we calculate properties of the (5,5),(6,6) and (7,7) BNNTs, with the Castep of the Material Studio. Fristly, we use a Pd atom substitute for a B atom or a N atom of the BNNTs, than research the interaction of the Pd atom doped BNNTs and the CO molecules.The results showed that the geometry structures of a Pd atom substitute for a B atom or N atom of the BNNTs local distortion obviously; and the band gap reduced obviously, conductivity were improved, become a semiconductor compared with corresponding pristine BNNT. The interaction of the Pd atom doped BNNTs system and the CO molecules enhance obviously; and the band reduced compared with the corresponding doped BNNTs system. The bind energy is relevant with the adsorption manner of the CO molecules, but unconcerned with the doped site of the Pd atom; and regularity change with the diameter increased. These research results and the analysis can provide theory support of BNNTs as gas senor material in practical application.