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...

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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
Description
Summary: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.
ISSN:1319-6103

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