A study on the effect of 1-butyl-4-methylpyridinium bromide adsorption on the structural and electronic properties of B12N12 nano-cage
| Autor: | Mahtab Majidian, Alireza Soltani, Ashraf Sadat Ghasemi, Fatemeh Heidari, Fereydoun Ashrafi, Matin Karimnia |
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| Rok vydání: | 2019 |
| Předmět: |
Materials science
02 engineering and technology 010402 general chemistry 01 natural sciences symbols.namesake chemistry.chemical_compound Adsorption Bromide Physics::Atomic and Molecular Clusters Materials Chemistry Physical and Theoretical Chemistry Spectroscopy Debye 021001 nanoscience & nanotechnology Condensed Matter Physics Atomic and Molecular Physics and Optics 0104 chemical sciences Electronic Optical and Magnetic Materials Condensed Matter::Soft Condensed Matter Dipole chemistry Ionic liquid symbols Physical chemistry Density functional theory 0210 nano-technology Nuclear quadrupole resonance Natural bond orbital |
| Zdroj: | Journal of Molecular Liquids. 277:115-122 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2018.11.024 |
| Popis: | In this study, adsorption of 1-butyl-4-methylpyridinium bromide (BMPB) on the B12N12 nano-cage have been investigated by density functional theory (DFT) at 298.15 K. Provided data clearly indicate that the adsorption behavior of this ionic liquid on B12N12 nano-cage is electrostatic in nature with an energy of −0.283 eV. Furthermore, the value of dipole moment in B12N12 fullerene interacting with ionic liquid 1-butyl-4 methylpyridinium bromide was increased from zero to 13.64 Debye, while the dipole moment value in BMPB is 9.68 Debye. Thereupon, it is simulated to calculate the geometric optimized structure, electronic properties, nuclear quadrupole resonance (NQR), nuclear magnetic resonance (NMR) studies and the natural bond orbital (NBO) analysis are conducted separately for both B12N12-BMPB and BMPB. The sensitivity of B12N12 nano-cage to BMPB was investigated and the calculated data indicate that this nano-cage is sensitive to the presence of this ionic liquid. |
| Databáze: | OpenAIRE |
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