Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

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...

Full description

Bibliographic Details
Main Authors: Alireza Soltani, Ahmad Sousaraei, Mehdi Mirarab, Hanzaleh Balakheyli
Format: Article
Language:English
Published: Elsevier 2017-03-01
Series:Journal of Saudi Chemical Society
Subjects:
AlN nanotubes
CNCl
Electronic properties
TD-DFT
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610315000848
id doaj-7370ffd79a7c4b009b36befc2fcd5fd0
record_format Article
spelling 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 AT alirezasoltani interactionofcnclmoleculeandsinglewalledalnnanotubesusingdftandtddftcalculations
AT ahmadsousaraei interactionofcnclmoleculeandsinglewalledalnnanotubesusingdftandtddftcalculations
AT mehdimirarab interactionofcnclmoleculeandsinglewalledalnnanotubesusingdftandtddftcalculations
AT hanzalehbalakheyli interactionofcnclmoleculeandsinglewalledalnnanotubesusingdftandtddftcalculations
_version_ 1725560672371081216

Similar Items