Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM

Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM

In this work, the potentials of Sc-, Ti-, and Zn-doped BN nanosheets for adsorbing and detecting the amantadine drug were studied by using density functional theory (DFT), natural bond orbital (NBO), and quantum theory of atoms in molecules (QTAIM). The amantadine adsorption on the considered doped...

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Bibliographic Details
Main Authors: Ebrahim Saedi khosroshahi, Ladan Edjlali, Farnaz Behmagham, Mirzaagha Babazadeh, Elnaz Ghasemi
Format: Article
Language:English
Published: Iranian Chemical Society 2023-04-01
Series:Nanochemistry Research
Subjects:
amantadine
adsorption
detection
transition metal doped bn nanosheet
dft
Online Access:http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdf
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http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdf

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