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Molecular Simulation of the Interaction of Diclofenac with Halogen (F, Cl, Br)-Encapsulated Ga 12 As 12 Nanoclusters.

Authors :
Nwobodo IC
Louis H
Unimuke TO
Ikenyirimba OJ
Iloanya AC
Mathias GE
Osabor VN
Ahuekwe EF
Adeyinka AS
Source :
ACS omega [ACS Omega] 2023 May 09; Vol. 8 (20), pp. 17538-17551. Date of Electronic Publication: 2023 May 09 (Print Publication: 2023).
Publication Year :
2023

Abstract

Diclofenac is one of the most frequently consumed over-the-counter anti-inflammatory agents globally, and several reports have confirmed its global ubiquity in several environmental compartments. Therefore, the need to develop more efficient monitoring/sensing devices with high detection limits is still needed. Herein, quantum mechanical simulations using density functional theory (DFT) computations have been utilized to evaluate the nanosensing efficacy and probe the applicability of Ga <subscript>12</subscript> As <subscript>12</subscript> nanostructure and its engineered derivatives (halogen encapsulation F, Br, Cl) as efficient adsorbent/sensor materials for diclofenac. Based on the DFT computations, it was observed that diclofenac preferred to interact with the adsorbent material by assuming a flat orientation on the surface while interacting via its hydrogen atoms with the As atoms at the corner of the GaAs cage forming a polar covalent As-H bond. The adsorption energies were observed to be in the range of -17.26 to -24.79 kcal/mol and therefore suggested favorable adsorption with the surface. Nonetheless, considerable deformation was observed for the Br-encapsulated derivative, and therefore, its adsorption energy was observed to be positive. Additionally, encapsulation of the GaAs nanoclusters with halogens (F and Cl) enhanced the sensing attributes by causing a decrease in the energy gap of the nanocluster. And therefore, this suggests the feasibility of the studied materials as potentiometric sensor materials. These findings could offer some implications for the potential application of GaAs and their halogen-encapsulated derivatives for electronic technological applications.<br />Competing Interests: The authors declare no competing financial interest.<br /> (© 2023 The Authors. Published by American Chemical Society.)

Details

Language :
English
ISSN :
2470-1343
Volume :
8
Issue :
20
Database :
MEDLINE
Journal :
ACS omega
Publication Type :
Academic Journal
Accession number :
37251115
Full Text :
https://doi.org/10.1021/acsomega.2c06097