材料期刊网

Oxygen gas usually presents in carbon nanotube (CNT) based devices and can affect their transport properties. Here, we perform simulations for O(2) adsorption on a (5, 5) CNT with a double vacancy. We first use first-principles plane-wave calculation to optimize the structures and then use single-particle Green function method to study their transport properties. It is found that an O(2) can be either physisorbed or chemisorbed on the defective CNT. The physisorption has only minor effects on the transport while the chemisorption can improve it and the resulting conductance is affected by the orientation of the O(2) bonding.