Investigation of Interaction Hydrogen Sulfide with (5,0) and (5,5) Single-Wall Carbon Nanotubes by DFT Method

Abstract

In the present study the interaction of Hydrogen Sulfide with inside and outside single-wall carbon nanotube of (5,0) and (5,5) was investigated. This study was conducted using DFT at B3LYP/6-31G* level of theory. Computational calculations were performed in the gaseous phase in Gaussian 09. The geometry of all molecules under investigation was determined by optimizing all geometrical variables without any symmetry constraints. The harmonic frequencies were computed from analytical derivatives for all species in order to define the minimum-energy structures. The adsorption energies, the thermodynamic properties, HOMO-LUMO energy gaps and partial charges of the interacting atoms were also studied during two rotation kinds of H2S molecules vertical and horizontal to the main axes of nanotube. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35161