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

Soltani, A. and Sousaraei, A. and Mirarab, M. and Balakheyli, H. (2015) Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations. Journal of Saudi Chemical Society.

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Abstract

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. © 2015 The Authors.

Item Type: Article
Additional Information: cited By 0; Article in Press
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: UNSPECIFIED
Depositing User: GOUMS
Date Deposited: 09 Jan 2017 09:17
Last Modified: 09 Jan 2017 09:19
URI: http://eprints.goums.ac.ir/id/eprint/4851

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