DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide compound

Document Type : Original Article


1 Department of Chemistry, Faculty of Science, Shahid Rajaee teacher Training University

2 Shahid Rajaee Teacher Training University


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.

Graphical Abstract

DFT studies of functionalized carbon nanotubes as nanoadsorbent of a benzimidazole fungicide compound


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Volume 7, Issue 3
June 2022
Pages 133-138
  • Receive Date: 22 August 2022
  • Revise Date: 01 September 2022
  • Accept Date: 13 September 2022
  • Publish Date: 01 October 2022