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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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Iranian Chemical Society
2023-04-01
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| Series: | Nanochemistry Research |
| Subjects: | |
| Online Access: | http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdf |
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