Enhanced adsorption of fluoroquinolone antibiotic on the surface of the Mg-, Ca-, Fe- and Zn-doped C60 fullerenes: DFT and TD-DFT approach

Abstract

The fluoroquinolone (FQ) adsorption on Mg-, Ca-, Fe- and Zn-doped fullerenes is examined by density functional theory (DFT) for the first time. The results indicate that the substitution or doping of Mg, Ca, Fe and Zn atoms on C60 enhances the chemical reactivity and sensitivity toward the FQ. Moreover, the FQ can be physically absorbed at the surface of Mg-, Ca-, Fe- and Zn-doped C60 fullerenes. The adsorption energy reaches the highest value for Ca-doped fullerene, with a level of − 46.63 kcal/mol. It is also found that the electrical conductivity of Ca-doped fullerene increased with the FQ adsorption. As a result, the Ca-doped fullerene can produce an electrical signal at the presence of the FQ which helps to detect it. All these results show that Ca-doped fullerene could be a good candidate for nano biosensor applications.