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Influence of toxic agents adsorption on the optical and electronic properties of B12N12 fullerene in the presence and absence of external electric fields

Abstract

The interaction energies and optoelectronic properties, with and without the presence of electric fields, have been studied for the interaction of B12N12 with the toxic agents Sarin (SF) and Chlorosarin (SC) using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The results demonstrate that the P=O group of SF and SC molecules can adsorb on the B12N12 with binding energies of -0.75 and -0.79 eV for the PBE functional, respectively. However, the binding energy of SC on B12N12 is slightly more than that of SF. It was found that the electric field in the +Y direction increases the binding energies of the SF and SC molecules, while the electric field in the +X direction decreases the adsorption energy. Our computational results show the capability of the B12N12 fullerene as a sensor for potential applications in the detection of toxic agents (SF and SC) under an external electric field.

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Supplementary files

Article information


Submitted
14 Apr 2020
Accepted
20 Jun 2020
First published
22 Jun 2020

New J. Chem., 2020, Accepted Manuscript
Article type
Paper

Influence of toxic agents adsorption on the optical and electronic properties of B12N12 fullerene in the presence and absence of external electric fields

A. Soltani, M. Ramezani Taghartapeh, M. Bezi Javan, M. T. Baei, A. N. Kay Lup, P. J. Mahon and M. Aghaei, New J. Chem., 2020, Accepted Manuscript , DOI: 10.1039/D0NJ01868F

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