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

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http://www.sciencedirect.com/science/article/pii/S1319610315000848

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