Quantum Chemistry Calculation on Oxygen and Nitrogen Adsorption in Carbon Nanotude

摘要

Oxygen and nitrogen adsorption in single-walled carbon nanotube (SWCNT) is studied by density function and discrete variational (DFT-DVM) method. The models of O_2 and N_2 adsorption in the SWCNT are optimized based on the energy minimization. The calculated results of density of state, populations and energy gaps of the molecular orbitals show that oxygen adsorption in SWCNT increases the carbon nanotube's electrical conductivity more notably than nitrogen adsorption, which is consistent with the experiment.