Investigation of the interaction of amphetamine drug with Zn12O12 nanocage: a quantum chemical study

Ma, H and Hou, Y and Fang, H and Sarkar, A (2021) Investigation of the interaction of amphetamine drug with Zn12O12 nanocage: a quantum chemical study. In: Journal of Computational Electronics, 20 (3). pp. 1065-1071.

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Abstract

The interaction of amphetamine (AM) drug with a zinc oxide (Zn12O12) nanocage was studied based on the density functional theory (DFT) in a B3LYP/LANL2DZ level of theory. The adsorption energy of the AM drug on the Zn12O12 surface was calculated to be about �14.09 kcal/mol, and this value confirmed the physical adsorption of the drug on the Zn12O12 surface. Also, based on the natural bond orbital (NBO) analysis, charge transfer occurred from the drug to the nanocage, and the value of charge was calculated to be about �0.139 e. In addition, both molecular orbitals show that the LUMO and HOMO are mostly located on the surface of the Zn12O12 nanocage. The mechanism of the sensors depends on the difference between the corresponding levels, which is also correlated with changes in electrical conductivity. The electrical conductivity of Zn12O12 was increased about 31.30 after AM drug adsorption. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.

Item Type:	Journal Article
Publication:	Journal of Computational Electronics
Publisher:	Springer
Additional Information:	The copyright for this article belongs to Springer
Keywords:	Adsorption; Charge transfer; Chemical bonds; Density functional theory; Electric conductivity; II-VI semiconductors; Molecular orbitals; Zinc oxide, Adsorption energies; B3LYP/LanL2DZ; Electrical conductivity; Nanocages; Natural bond orbital analysis; Physical adsorption; Quantum chemical studies, Drug interactions
Department/Centre:	Division of Interdisciplinary Sciences > Centre for Nano Science and Engineering
Date Deposited:	23 Jul 2021 11:48
Last Modified:	23 Jul 2021 11:48
URI:	http://eprints.iisc.ac.in/id/eprint/68972

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