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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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