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DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide compound | ||
| Journal of Discrete Mathematics and Its Applications | ||
| مقاله 2، دوره 7، شماره 3، شهریور 2022، صفحه 127-132 اصل مقاله (1.9 M) | ||
| نوع مقاله: Full Length Article | ||
| شناسه دیجیتال (DOI): 10.22061/jdma.2022.828 | ||
| نویسندگان | ||
| Masoumeh Ghalkhani* 1؛ Maryam Salehi2؛ Javad Beheshtian2 | ||
| 1Department of Chemistry, Faculty of Science, Shahid Rajaee teacher Training University | ||
| 2Shahid Rajaee Teacher Training University | ||
| تاریخ دریافت: 31 مرداد 1401، تاریخ بازنگری: 10 شهریور 1401، تاریخ پذیرش: 22 شهریور 1401 | ||
| چکیده | ||
| Using density functional theory calculations, we investigated properties of a functionalized carbon nanotube with one mercarzole molecule as a benzimidazole fungicide. Three different configurations are possible depending on the type of functional group used in the structure of mercarzole. We investigated different electronic properties for these configurations such as adsorption energy, band gap energy and charge transfer effects. As a consequence of structural properties the adsorption height and the most stable adsorption configuration are also discussed. It has been found that a mercarzole molecule is adsorbed on the tube surface with adsorption energies in the range of −0.01 to −0.67 eV, and their relative magnitude order is found as follows: imin group > ester group > amin group. Obtained results reveal important features of the adsorption mechanism of mercarzole molecules onto the functionalized carbon nanotubes. This study can be used in farming researches in order to improving cultivation and wellbeing human. | ||
| کلیدواژهها | ||
| Mercarzole؛ Adsorption؛ DFT؛ Functionalized carbon nanotube | ||
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