Theoretical investigation of formaldehyde recognition by aluminum nitride nanoclusters(Al12N12): a DFT approach

Abstract

This study analyses how formaldehyde molecules (H2CO and (H2CO)2) interact with a Al12N12 nanocluster with a specific theoretical approach (B3LYP/6-311++G(d,p)). We use the GAMESS software package for all calculations. Scientists have used the Atoms in Molecules (AIM) theory to better grasp how gases stick to and interact with Al12N12 nanoclusters The Al12N12 nanocluster electronic properties change significantly when exposed to formaldehyde adsorption. Furthermore, the pure Al12N12 cluster can capture up to four single molecules and three pairs of formaldehyde, leading to a decrease in the HOMO–LUMO gap by around 37–54%. The Al12N12 nanocluster can detect formaldehyde because its conductivity changes when formaldehyde molecules are present. The Bader theory of atoms in molecules (AIM) is used to study how formaldehyde interacts with a nanocluster. The pure Al12N12 nanocluster may be a good choice for finding formaldehyde molecules. The results show that Al12N12 could be a good chemical sensor for detecting formaldehyde.