A Density Functional Theory (DFT) Study on Adsorption of a biological active ethionamide over the Surface of a Fe-decorated porphyrin system

In this research, the adsorption behavior of Fe-decorated porphyrin is investigated toward ethionamide (EA) using Density Functional Theory (DFT) calculations. Total energies, geometry optimizations were obtained and Density of State (DOS) analysis was performed at B۳lyp level of theory with the ۶-۳۱G* basis set. The adsorption energy (Ead) between EA and the pristine, Si-, Ga- and Al-doped graphene is changed in the following order: Ga-Complex-N(ring) > Al- Complex-N(ring) > Si-Complex-N(ring) > Complex-S. The Ead of the Graphene-EA complex is -۲.۵۵۲ kcal/mol, which is low and shows that the adsorption is physical. The % ΔEg= -۵۹.۶۱% for Si-doped graphene EA shows the high sensitivity of the Si-doped graphene to the adsorption of EA. The Eg for Ga-doped graphene-EA decreases significantly from ۲.۳۵ to ۱.۱۱ eV and the rate of change is %ΔEg = -۵۲.۷۵%, showing the high sensitivity of Ga-doped graphene to the adsorption of EA. However, the high Ead of -۳۶.۶۶ kcal/mol shows that the Ga-doped graphene can be used as a suitable sensing device only at higher temperatures. The % ΔEg= -۵۸.۹۸ % for Al-doped graphene-EA indicates the high sensitivity of the Al-doped graphene to the adsorption of EA. The Ead of -۳۴.۵۳ kcal/mol can be used as a suitable sensing device only at higher temperatures.

کلیدواژه ها:

Adsorption ، graphene ، Etionamide ، DFT calculations ، optimization