DFT Studies on the Nalidixic Acid Interactions with C۸B۶N۶ Nanocluster

The study examined the effectiveness of C۸B۶N۶ nanoclusters in acting as both an adsorbent and sensor for removing and detecting nalidixic acid (NA) using density functional theory computations. The findings indicated that the interaction between NA and C۸B۶N۶ is feasible, exothermic, and spontaneous, highlighting the potential of C۸B۶N۶ as an efficient adsorbent for NA removal. The research also investigated the impact of water as the solvent and varying temperature on the thermodynamic parameters, revealing no significant influence on the interactions. Additionally, the Frontier Molecular Orbital (FMO) analysis revealed notable changes in the bandgap of C۸B۶N۶ from ۸.۰۹ (eV) to ۵.۴۶ (eV) (-۳۲.۴۶%) during the adsorption process, suggesting its potential use as an effective electrocatalytic modifier for the electrochemical detection of NA. Other FMO parameters were also discussed in details. Overall, this study provides valuable insights into the potential use of C۸B۶N۶ as an efficient adsorbent and sensor for the removal and detection of NA.

کلیدواژه ها:

Nalidixic acid ، C۸B۶N۶ fullerene ، DFT ، Adsorption