B۱۲N۱۲ Nanocluster as a Sensor for Flurazepam: A DFT Study

The research conducted in this study focused on examining the potential use of boron nitride nanocluster as a sensor for electrochemical detection of flurazepam. Through the use of IR, FMO, and NBO computations, the feasibility of flurazepam interaction with the nanostructure was thoroughly analyzed. The obtained negative values of adsorption energy and thermodynamic parameters indicate that the interaction is not only experimentally possible, but also exothermic and two-sided in nature. Furthermore, the investigation into the effects of solvent and temperature revealed that flurazepam adsorption is feasible in an aqueous phase and is more favorable at lower temperatures. The NBO results provided valuable insights by indicating that the interactions between flurazepam and the boron nitride nanocluster have a non-covalent nature. Additionally, the FMO calculations yielded significant findings, showing that the bandgap of the BN nanocage experiences a sharp decline of ۴۴.۶% when flurazepam adsorbs on its surface. This suggests that the nanocage has the potential to be utilized for the sensitive detection of flurazepam. Overall, the findings of this research underscore the promising applicability of boron nitride nanocluster as a sensor for electrochemical detection of flurazepam. The thorough computational analyses have provided valuable insights into the nature of the interaction, as well as the potential impact of solvent and temperature on the adsorption process.

کلیدواژه ها:

Flurazepam ، Adsorption ، DFT ، B۱۲N۱۲ ، sensor