Fluoroquinolone Antibiotic Adsorption on the Functional C70 Fullerenes: A Computational Insight on Adsorbent Applications

Abstract

Fluoroquinolone (FQ) adsorption on functional (Ca-, Fe-, Mg- and Zn-doped) C70 fullerenes was investigated for the first time by density functional theory (DFT). Mg, Ca, Fe, and Zn doping were found to enhance sensitivity to the FQ. The adsorption energies of functional C70 fullerenes after the FQ adsorption were found in the range of 23 – 37 kcal.mol-1. The UV-Vis spectra after the FQ adsorption showed a red shift in Ca- and Fe-doped C70 fullerenes but indicated a blue shift in Mg- and Zn-doped C70 fullerenes. The FQ adsorption significantly lowered the LUMOs in the Fe-doped C70 fullerene. The Fe-doped C70 fullerene also caused a notable decrease in band gap energy after the FQ adsorption. Thus, Fe doping significantly increased the electrical conductivity, enabling the detection of the FQ antibiotic on C70 fullerene. The results revealed that Fe-doped C70 fullerene may be a suitable adsorbent for the FQ antibiotic.