Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations
Density functional theory (DFT) calculations are used to study the influence of cyanogen chloride (CNCl) adsorption over the geometrical and electronic properties of single-walled (5, 0), (8, 0), and (10, 0) AlN nanotubes as an adsorbent for adsorbate. It has been found that, the CNCl can be adsorbe...
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doaj-7370ffd79a7c4b009b36befc2fcd5fd02020-11-24T23:24:26ZengElsevierJournal of Saudi Chemical Society1319-61032017-03-0121327027610.1016/j.jscs.2015.06.006Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculationsAlireza Soltani0Ahmad Sousaraei1Mehdi Mirarab2Hanzaleh Balakheyli3Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, IranYoung Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, IranYoung Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, IranJoints, Bones and Connective Tissue Research Center, Golestan University of Medical Science, Gorgan, IranDensity functional theory (DFT) calculations are used to study the influence of cyanogen chloride (CNCl) adsorption over the geometrical and electronic properties of single-walled (5, 0), (8, 0), and (10, 0) AlN nanotubes as an adsorbent for adsorbate. It has been found that, the CNCl can be adsorbed on (5, 0), (8, 0), and (10, 0) AlN nanotubes with the energy values of −0.645, −0.493, −0.470 eV, respectively. In addition, the effect of nanotube diameter over the charge transfer between the molecule and nanotube has been studied. Based on the DOS plots, interaction of CNCl over AlN nanotubes has slightly changed the electronic properties of the nanotubes, being insensitive to the adsorption of the CNCl molecule.http://www.sciencedirect.com/science/article/pii/S1319610315000848AlN nanotubesCNClElectronic propertiesTD-DFT |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Alireza Soltani Ahmad Sousaraei Mehdi Mirarab Hanzaleh Balakheyli |
spellingShingle |
Alireza Soltani Ahmad Sousaraei Mehdi Mirarab Hanzaleh Balakheyli Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations Journal of Saudi Chemical Society AlN nanotubes CNCl Electronic properties TD-DFT |
author_facet |
Alireza Soltani Ahmad Sousaraei Mehdi Mirarab Hanzaleh Balakheyli |
author_sort |
Alireza Soltani |
title |
Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations |
title_short |
Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations |
title_full |
Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations |
title_fullStr |
Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations |
title_full_unstemmed |
Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations |
title_sort |
interaction of cncl molecule and single-walled aln nanotubes using dft and td-dft calculations |
publisher |
Elsevier |
series |
Journal of Saudi Chemical Society |
issn |
1319-6103 |
publishDate |
2017-03-01 |
description |
Density functional theory (DFT) calculations are used to study the influence of cyanogen chloride (CNCl) adsorption over the geometrical and electronic properties of single-walled (5, 0), (8, 0), and (10, 0) AlN nanotubes as an adsorbent for adsorbate. It has been found that, the CNCl can be adsorbed on (5, 0), (8, 0), and (10, 0) AlN nanotubes with the energy values of −0.645, −0.493, −0.470 eV, respectively. In addition, the effect of nanotube diameter over the charge transfer between the molecule and nanotube has been studied. Based on the DOS plots, interaction of CNCl over AlN nanotubes has slightly changed the electronic properties of the nanotubes, being insensitive to the adsorption of the CNCl molecule. |
topic |
AlN nanotubes CNCl Electronic properties TD-DFT |
url |
http://www.sciencedirect.com/science/article/pii/S1319610315000848 |
work_keys_str_mv |
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