Influence of CO molecule on structure stability and electronic properties of silver nanotube

Abstract

Influence of CO molecule on structure stability and electronic properties of silver nanotube (AgNT) has been systematically investigated by using first-principles calculations based on the density-functional theory. The results indicate that the top site is the most stable for CO adsorption, which is energetically favorable than the bridge site (B1) on the AgNT's surface. The AgNT undergoes a slight structural distortion after the CO adsorption. The binding mechanism between CO and AgNT can be described by the Blyholder's model, and the donation–backdonation process between the CO and Ag states leads to the formation of bonding/antibonding pairs, 5σb/5σa and 2πb*/2πa*. The quantum conductance of the AgNT decreases 1G0 after CO adsorption, which is promising for the application of CO sensor.