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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Solvent effect,Pyrimidine,B12N12,Total density of state
- چکیده:
- چکیده انگلیسی: In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) level of theory. Geometry and electronic structures of the fragments and their interacting systems are studied, and then natural bond orbitals (NBO) analysis is applied to interpret the perturbation caused by molecular adsorption. Our results confirm a chemical adsorption between pyrimidine molecule and exterior surface of pristine B12N12 One of the interesting features of this interaction is that pyrimidine adsorption in water medium is more favorable than that in the gas phase and exhibits an increase in adsorption energy (Eads) compared to gas phase, from 120.44 to -141.85 kJ/mol. It is hoped that pristine B12N12 will be used in designing novel materials for potential applications to detect pyrimidine molecule in the gas phase and water medium.
- انتشار مقاله: 12-01-1396
- نویسندگان: Mohammad Solimannejad,Saeedeh Kamalinahad,Motaharehm Noormohammadbeigi,Hamidreza Jouypazadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption of F-,Cl-,Li+ and Na+,Mg12O12 nanocage
- چکیده:
- چکیده انگلیسی: DFT calculations were used to investigate adsorptionof F-, Cl-, Li+ and Na+ ions on the exterior surface of Mg12O12 nanocage in the gas phase and water media. The most favorite position for adsorption of the studied anions and cations are atop of Mg and O atoms of Mg12O12, respectively. The strongest interaction is obtained when fluoride is located atop of Mg atom with the adsorption energy of -2.92 eV. In water media, adsorption energy of ions is reduced due hydration of ions and nanocage. Adsorption of the studied ions on the Mg12O12 nanocage is compared with adsorption of these ions on AlNNT surface. It is shown that Mg12O12 is more convenient adsorbent for fluoride ion than AlNNT.
- انتشار مقاله: 14-02-1395
- نویسندگان: Mohammad Solimannejad,Hamidreza Jouypazadeh,Saeedeh Kamalinahad,Motahareh Noormohammadbeigi
- مشاهده
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,B12N12,Density of state,Sensing of cyanogens,Sc-doped B12N12
- چکیده:
- چکیده انگلیسی: Adsorption of cyanogen molecule on the surface of pristine and Sc-doped B12N12 nanocage is scrutinized using at DFT calculations to investigating its potential as chemical nanosensors. The results show that cyanogen is weakly adsorbed on the pristine B12N12 and consequently its electrical properties are changed insignificantly. In order to improve the properties of the nanocage sensor, Sc doping process was investigated. The obtained results show that doping process changes electrical properties of B12N12 dramatically. Furthermore, adsorption of the cyanogen on the exterior surface of Sc-doped B12N12 proves strong physisorption with Eads equal to -73.20 kJ mol-1. UV-Vis spectra display new absorption peaks confirming sensing ability of Sc-doped B12N12 for detection of the cyanogen molecule. Desired nanosensor has short recovery time because adsorption energy of NCCNmolecule is not too large. It is expected that Sc-doped B12N12 acts as new potential nanosensor to detect toxic cyanogenmolecule.
- انتشار مقاله: 17-11-1394
- نویسندگان: Mohammad Solimannejad,Saeedeh Kamalinahad,Ehsan Shakerzadeh
- مشاهده