fullerene (c20) as a potential sensor for thermal and electrochemical detection of amitriptyline: a dft study

in this research, amitriptyline adsorption on the surface of fullerene c20 was studied by density functional theory computations. the calculated adsorption energies showed amitriptyline interaction with c20 is experimentally possible. the negative values of gibbs free energy changes and great values of the thermodynamic constants indicated the adsorption process is spontaneous.

the negative values of adsorption enthalpy changes and the increase of specific heat capacity in the adsorption process revealed the interaction of amitriptyline with fullerene is exothermic and this nanostructure is an admissible sensing material for thermal detection of amitriptyline. the density of states (dos) plots showed the bandgap of fullerene reduced from -32.13% from 7.145 (ev) to 4.849 (ev) when amitriptyline adsorbed on its surface. therefore, c20 can be used as a sensor for electrochemical detection of amitriptyline. the influence of the temperature on the amitriptyline interaction with fullerene was also investigated and the results showed the adsorption process is more favorable in lower temperatures.