Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations
Joint Authors
Sultani, Ali Rida
Susarai, Ahmad
Mirarab, Mahdi
Balakheyli, Hanzaleh
Source
Journal of Saudi Chemical Society
Issue
Vol. 21, Issue 3 (31 Mar. 2017), pp.270-276, 7 p.
Publisher
Publication Date
2017-03-31
Country of Publication
Saudi Arabia
No. of Pages
7
Main Subjects
Abstract EN
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 .645,, 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
American Psychological Association (APA)
Sultani, Ali Rida& Susarai, Ahmad& Mirarab, Mahdi& Balakheyli, Hanzaleh. 2017. Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations. Journal of Saudi Chemical Society،Vol. 21, no. 3, pp.270-276.
https://search.emarefa.net/detail/BIM-757200
Modern Language Association (MLA)
Sultani, Ali Rida…[et al.]. Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations. Journal of Saudi Chemical Society Vol. 21, no. 3 (Mar. 2017), pp.270-276.
https://search.emarefa.net/detail/BIM-757200
American Medical Association (AMA)
Sultani, Ali Rida& Susarai, Ahmad& Mirarab, Mahdi& Balakheyli, Hanzaleh. Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations. Journal of Saudi Chemical Society. 2017. Vol. 21, no. 3, pp.270-276.
https://search.emarefa.net/detail/BIM-757200
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 272-276
Record ID
BIM-757200