CORE
🇺🇦
make metadata, not war
Services
Services overview
Explore all CORE services
Access to raw data
API
Dataset
FastSync
Content discovery
Recommender
Discovery
OAI identifiers
OAI Resolver
Managing content
Dashboard
Bespoke contracts
Consultancy services
Support us
Support us
Membership
Sponsorship
Community governance
Advisory Board
Board of supporters
Research network
About
About us
Our mission
Team
Blog
FAQs
Contact us
Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12fullerene in the presence and absence of an external electric field
Authors
M. Aghaei
M.T. Baei
+5 more
M.B. Javan
A.N.K. Lup
P.J. Mahon
M. Ramezanitaghartapeh
A. Soltani
Publication date
1 January 2020
Publisher
Abstract
The interaction energies and optoelectronic properties, in the presence and absence of an electric field, 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 PO 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 higher 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 B12N12 fullerene as a sensor for potential applications in the detection of toxic agents (SF and SC) under an external electric field. © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique
Similar works
Full text
Available Versions
Golestan University of Medical Sciences Repository
See this paper in CORE
Go to the repository landing page
Download from data provider
oai:eprints.goums.ac.ir:10791
Last time updated on 08/10/2020