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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| Format: | Article |
| Language: | English |
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Iranian Chemical Society
2023-04-01
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| Series: | Nanochemistry Research |
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| Online Access: | http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdf |
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| author | Ebrahim Saedi khosroshahi Ladan Edjlali Farnaz Behmagham Mirzaagha Babazadeh Elnaz Ghasemi |
| author_facet | Ebrahim Saedi khosroshahi Ladan Edjlali Farnaz Behmagham Mirzaagha Babazadeh Elnaz Ghasemi |
| author_sort | Ebrahim Saedi khosroshahi |
| collection | DOAJ |
| description | 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 BNNSs was chemisorption. The strongest adsorption was related to the amantadine adsorption on Sc-doped BNNS. Among the considered doped BNNSs, only Sc-doped BNNS can be employed as a suitable electronic conductivity detector for amantadine in the environment. In addition, all the considered doped BNNSs, may be proper for work function type in detecting the drug. |
| format | Article |
| id | doaj-art-e53a5e5c759040468a7c3d163b4ed791 |
| institution | Kabale University |
| issn | 2538-4279 2423-818X |
| language | English |
| publishDate | 2023-04-01 |
| publisher | Iranian Chemical Society |
| record_format | Article |
| series | Nanochemistry Research |
| spelling | doaj-art-e53a5e5c759040468a7c3d163b4ed7912025-01-12T10:24:40ZengIranian Chemical SocietyNanochemistry Research2538-42792423-818X2023-04-018210611610.22036/ncr.2023.02.003167410Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIMEbrahim Saedi khosroshahi0Ladan Edjlali1Farnaz Behmagham2Mirzaagha Babazadeh3Elnaz Ghasemi4Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranDepartment of Chemistry, Miandoab Branch, Islamic Azad University, Miandoab, IranDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranDepartment of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, IranIn 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 BNNSs was chemisorption. The strongest adsorption was related to the amantadine adsorption on Sc-doped BNNS. Among the considered doped BNNSs, only Sc-doped BNNS can be employed as a suitable electronic conductivity detector for amantadine in the environment. In addition, all the considered doped BNNSs, may be proper for work function type in detecting the drug.http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdfamantadineadsorptiondetectiontransition metal doped bn nanosheetdft |
| spellingShingle | Ebrahim Saedi khosroshahi Ladan Edjlali Farnaz Behmagham Mirzaagha Babazadeh Elnaz Ghasemi Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM Nanochemistry Research amantadine adsorption detection transition metal doped bn nanosheet dft |
| title | Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM |
| title_full | Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM |
| title_fullStr | Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM |
| title_full_unstemmed | Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM |
| title_short | Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM |
| title_sort | theoretical investigation of amantadine adsorption on sc ti and zn boron nitride nanosheets dft nbo and qtaim |
| topic | amantadine adsorption detection transition metal doped bn nanosheet dft |
| url | http://www.nanochemres.org/article_167410_dd81d495b2e4bafcb7a109029bc81d31.pdf |
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