Work

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

Year: 2015

Type: article

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.

Source: Journal of Saudi Chemical Society

DOI: 10.1016/j.jscs.2015.06.006

Authors: Alireza Soltani, Ahmad Sousaraei, Mehdi Mirarab, Hanzaleh Balakheyli

Institutions: Islamic Azad University, Tehran, Islamic Azad University of Gorgan, Golestan University, Golestan University of Medical Sciences

Language: English

Topic: Boron and Carbon Nanomaterials Research

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $2,490

OpenAlex ID: W779854375

FWCI: 0.48

Cites: 34

Cited by: 16

Related to: 10