Investigation of interaction hydrogen sulfide with (5,0) and (5,5) single-wall carbon nanotubes by density functional theory method

Abstract

Investigation of interaction hydrogen sulfide with (5,0) and (5,5) single-wall carbon nanotubes by density functional theory method Abstract Herein, the interaction of hydrogen sulfide with inside and outside single-wall carbon nanotube of (5,0) and (5,5) is investigated using density functional theory at B3LYP/6-31G* level of theory in the gaseous phase by Gaussian 09. The adsorption energies, thermodynamic properties, highest occupied molecular orbital, lowest unoccupied molecular orbital, energy gaps, and partial charges of the interacting atoms are also studied during two kinds of rotation of hydrogen sulfide (H 2 S) molecules as vertical and horizontal to the main axes of the nanotube. For these systems, the binding energy of H 2 S-single-wall carbon nanotubes is low and the process is thermodynamically near-simultaneous.