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Title Investigation of Interaction Hydrogen Sulfide with (5,0) and (5,5) Single-Wall Carbon Nanotubes by DFT Method
Authors Oftadeh, M.
Gholamian, M.
Abdallah, H.H.
ORCID
Keywords Hydrogen Sulfide (H2S)
Single-Wall Carbon Nanotube (SWCNT)
Adsorption Energy
Density Functional Theory (DFT)
Type Conference Papers
Date of Issue 2012
URI http://essuir.sumdu.edu.ua/handle/123456789/35161
Publisher Sumy State University
License
Citation Oftadeh, M. Investigation of Interaction Hydrogen Sulfide with (5,0) and (5,5) Single-Wall Carbon Nanotubes by DFT Method / M. Oftadeh, M. Gholamian, H. H. Abdallah // Nanomaterials: Applications & Properties (NAP-2012) : 2-nd International conference, Alushta, the Crimea, September 17-22, 2012 / Edited by: A. Pogrebnjak. - Sumy : Sumy State University, 2012. - V. 1, No3. - 03PCSI11
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
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