Norfloxacin Adsorption on the Surface of B12N12 and Al12N12 Nanoclusters: A Comparative DFT Study

Document Type : Original Research Article


1 Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran

2 Active Pharmaceutical Ingredients Research Center (APIRC), Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

3 Department of Medicinal Chemistry, Faculty of Pharmacy, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

4 Department of Chemistry, Safadasht Branch, Islamic Azad University, Tehran, Iran


A recent study conducted using density functional theory computations has shed light on the potential use of B12N12 and Al12N12 nanoclusters as adsorbents and sensing materials for the removal and electrochemical detection of norfloxacin (NFX). The results of the study indicated that both B12N12 and Al12N12 nanoclusters are feasible options for the removal of NFX, with B12N12 being more suitable as an adsorbent and Al12N12 being a better option as a sensing material for electrochemical detection. The thermodynamic parameters of the study showed that NFX adsorption on B12N12 is a spontaneous, exothermic, and one-sided process, while its interaction with Al12N12 is thermodynamically possible, two-sided, and equilibrium. The calculated frontier molecular orbital (FMO) analysis also revealed that both nanoclusters experienced a decrease in bandgap, with Al12N12 experiencing a sharper decline, indicating its suitability as a sensing material. Furthermore, the study found that NFX adsorption on the surface of both nanoadsorbents is more favorable at lower temperatures. This finding provides valuable insights into the potential use of these nanoclusters in NFX removal and electrochemical detection.


Main Subjects

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