DFT study of NH3(H2O)n=0,1,2,3 complex adsorption on the (8,0) single-walled carbon nanotube

Abstract

Abstract Theoretical study of NH3(H2O)n=0,1,2,3 adsorption on (8, 0) carbon nanotube was performed at the X3LYP/6–31G* level of density functional theory (DFT). The tube–NH3 interaction was discussed in the terms of binding energy (EB), coupling energy (EC), charge density, molecular orbitals, and dipole moments. The results reveal that addition of water molecules to tube–NH3 system increases the interaction between tube and ammonia molecule.