Document Type : Research Article
Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran
Young Researchers and Elite Club, Tehran Medical sciences, Islamic Azad university, Tehran, Iran
Quantification of nortriptyline (NTP) as an antidepressant medicine is of great importance. Therefore, in this research, (NTP) adsorption on the surface of fullerene C20 was studied by density functional theory computations. The calculated adsorption energies showed NTP interaction with C20 is experimentally possible. The negative values of enthalpy alterations, Gibbs free energy changes and great values of thermodynamic constants indicated the adsorption process is spontaneous. The negative values of adsorption enthalpy changes revealed the interaction of NTP with fullerene is exothermic. The bandgap of fullerene after adsorption of NTP increased %296.410 from 1.950 (eV) to 7.730 (eV) indicating the electrical conductivity of fullerene experienced a very sharp alteration during the interaction process. Therefore, C20 can be used as a sensor for electrochemical detection of NTP. The influence of the temperature on the NTP interaction with fullerene was also investigated and the results showed the adsorption process is more favorable in the lower temperatures.