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.