Nanomaterials: Application & Properties, Nanomaterials: Application & Properties '2012

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Investigation of Interaction Hydrogen Sulfide with (5,0) and (5,5) Single-Wall Carbon Nano-tubes by DFT Method
Mohsen Oftadeh, Marzieh Gholamian, Hassan Hadi Abdallah

Last modified: 2012-08-24

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 fre-quencies were computed from analytical derivatives for all species in order to define the mini-mum-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.

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