A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine
Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorptio...
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-11-01
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| Series: | Computation |
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| Online Access: | https://www.mdpi.com/2079-3197/7/4/61 |
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| author | Ali Reza Soltani Mohammad T. Baei |
| author_facet | Ali Reza Soltani Mohammad T. Baei |
| author_sort | Ali Reza Soltani |
| collection | DOAJ |
| description | Density functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorption of two DPM (−1.30 eV) upon B<sub>12</sub>N<sub>12</sub> was weaker than those of a single DPM (−1.41 eV). The Ga-doped B<sub>12</sub>N<sub>12</sub> had better conditions for the detection of DPM than that of the Al-doped B<sub>12</sub>N<sub>12</sub> nano-cage. The solvation effects for the most stable systems were calculated which showed that it had positive impacts upon the adsorption behavior of the applied systems than those studied in gas phase. The available results are expected to provide a useful guidance for the adsorption of DPM and generation of the new hybrid compounds. |
| first_indexed | 2024-12-20T04:35:05Z |
| format | Article |
| id | doaj.art-fd2ba4d6fe0449eb8660aa008b76e720 |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-12-20T04:35:05Z |
| publishDate | 2019-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-fd2ba4d6fe0449eb8660aa008b76e7202022-12-21T19:53:17ZengMDPI AGComputation2079-31972019-11-01746110.3390/computation7040061computation7040061A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with DopamineAli Reza Soltani0Mohammad T. Baei1Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan 4934174515, IranDepartment of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan 4961789985, IranDensity functional theory calculations were carried out to investigate the adsorption behaviors of dopamine (DPM) on the BN nanostructures in gas and solvent phases. Our results revealed that the adsorption of DPM on BN nano-cages was stronger than other BN nanotubes. It was found that the adsorption of two DPM (−1.30 eV) upon B<sub>12</sub>N<sub>12</sub> was weaker than those of a single DPM (−1.41 eV). The Ga-doped B<sub>12</sub>N<sub>12</sub> had better conditions for the detection of DPM than that of the Al-doped B<sub>12</sub>N<sub>12</sub> nano-cage. The solvation effects for the most stable systems were calculated which showed that it had positive impacts upon the adsorption behavior of the applied systems than those studied in gas phase. The available results are expected to provide a useful guidance for the adsorption of DPM and generation of the new hybrid compounds.https://www.mdpi.com/2079-3197/7/4/61bn nanostructuresdpmdftadsorptionelectronic structure |
| spellingShingle | Ali Reza Soltani Mohammad T. Baei A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine Computation bn nanostructures dpm dft adsorption electronic structure |
| title | A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine |
| title_full | A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine |
| title_fullStr | A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine |
| title_full_unstemmed | A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine |
| title_short | A DFT Study on Structure and Electronic Properties of BN Nanostructures Adsorbed with Dopamine |
| title_sort | dft study on structure and electronic properties of bn nanostructures adsorbed with dopamine |
| topic | bn nanostructures dpm dft adsorption electronic structure |
| url | https://www.mdpi.com/2079-3197/7/4/61 |
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