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Sensing and monitoring of edifenphos molecules based on the quantum chemical approach

Zhang, J and Wu, J and Wu, L (2020) Sensing and monitoring of edifenphos molecules based on the quantum chemical approach. In: Journal of Molecular Modeling, 26 (10).

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Official URL: https://dx.doi.org/10.1007/s00894-020-04545-8


The tendency of edifenphos (EDF) species toward boron carbide nanotube (BC3NT) was investigated through density functional theory (DFT) calculations with perfect and defected forms. It was found that perfect BC3NT tube is not capable to adsorb the EDF molecules appropriately. Introducing defects in BC3NT lattice resulted in a noticeable enhancement of interaction with EDF providing the adsorption energy of � 25.66 kcal/mol. It was predicted that the conductivity of complex formed of single vacancy BC3NT tube, SV-BC3NT, and EDF complexes is enhanced by 91.37 times compared with BC3NT tube with no defects. As the solvent dielectric constant increases, a significant change in adsorption energy was reported while slighter variation was observed at dielectric constant values lower than 15. Similar to electric conductivity, the magnetic properties of BC3NT are remarkably enhanced after single vacancy defect and EDF adsorption leads to a highly significant change in magnetic property compared with perfect BC3NT. Figure not available: see fulltext.. © 2020, Springer-Verlag GmbH Germany, part of Springer Nature.

Item Type: Journal Article
Publication: Journal of Molecular Modeling
Publisher: Springer Science and Business Media Deutschland GmbH
Additional Information: Copyright for this article belongs to Springer Science and Business Media Deutschland GmbH
Department/Centre: Others
Date Deposited: 13 Mar 2021 09:00
Last Modified: 13 Mar 2021 09:00
URI: http://eprints.iisc.ac.in/id/eprint/66746

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