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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. [ABSTRACT FROM AUTHOR]

Computational experiments were carried out to find a tiny sensor that can detect the Lomustine (LT) drug. The experiments studied how the sensor interacts with regular and aluminum-doped boron nitride sheets (BN-yne and Al-BN). The calculations reveal that the LT medication mainly attaches to the B atom in the BN-yne molecule through its NO group, and the binding energy is −5.2 kcal/mol. Using the LT drug only changes the electronic features of the original BN-yne sheet a little. Replacing a B atom with an Al atom in the –B = N– connection significantly enhances the reactivity and responsiveness of the BN-yne sheet to the LT drug. The electrical conductivity increases because the energy gap of Al-BN decreases from 4.81 to 3.08 eV. Moreover, its work function (Φ) has been significantly reduced from 3.51 to 2.55 eV, which causes an increment in the field emission electron current. Eventually, what is expected is a short recovery time of 3.9 sec for the desorption of LT from the Al-BN surface. As the results suggest, Al-BN can work as perfectly as an electronic sensor to acquire the LT drug. [ABSTRACT FROM AUTHOR]