A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters

Metal nanoclusters have been considered as a new class of chemical sensors due to their unique electronic structures and the particular physicochemical properties. The interaction of N-2 molecule with neutral and ionic magnesium nanoclusters Mg-17(q) (q = 0, +/- 1), as well as neutral magnesium nanoclusters with the centrality of beryllium and calcium Mg16M (M-Be, Mg, and Ca) have been investigated using CAM-B3LYP/6-311+G(d) level of theory in the gas phase. The electronic properties of magnesium nanoclusters were significantly affected by the adsorption of N-2 molecule. The NBO analysis revealed a charge transfer from the adsorbed N-2 molecule to the nanocluster. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca-N-2 complex. The negative value of the Gibbs free energy of Mg16Ca-N-2 confirmed the spontaneous adsorption process. The estimated recovery time for Mg16Ca-N-2 complex for 8-MR (0.089 s) and 4-MRs (0.075 s) illustrated a possible desorption process for N-2 molecule from the surface of Mg16Ca. Our finding also revealed the Mg16Ca has the ability to use as a sensor for detection and absorption of N-2 molecule. (C) 2021 Elsevier Inc. All rights reserved.

Automated summary

Metal nanoclusters are considered new chemical sensors due to their unique electronic structures and physicochemical properties. Interactions between N-2 molecules and magnesium nanoclusters, as well as the adsorption process, have been studied, revealing potential chemisorption and spontaneous desorption processes. Mg16Ca was found to have the ability to detect and absorb N-2 molecules.