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 N2 molecule with neutral and ionic magnesium nanoclusters , as well as neutral magnesiu More
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 N2 molecule with neutral and ionic magnesium nanoclusters , 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 N2 molecule. The NBO analysis revealed a charge transfer from the adsorbed N2 molecule to the nanocluster. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca—N2 complex. The negative value of the Gibbs free energy of Mg16Ca—N2 confirmed the spontaneous adsorption process. The estimated recovery time for Mg16Ca—N2 complex for 8-MR (0.089 s) and 4-MRs (0.075 s) illustrated a possible desorption process for N2 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 N2 molecule.
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The octyl-β-D-xyloside is a biosurfactant with well-known roles in membrane protein systems. Using an efficient delivery system for these biosurfactants is of primary importance. This paper investigates the potential application of Al12N12 and B12N12 nanocages as a More
The octyl-β-D-xyloside is a biosurfactant with well-known roles in membrane protein systems. Using an efficient delivery system for these biosurfactants is of primary importance. This paper investigates the potential application of Al12N12 and B12N12 nanocages as an electronic sensor for octyl-β-D-xyloside surfactant detection in the gas phase using density functional theory calculations. Our results show that the electronic properties of Al12N12 and B12N12 nanocages were significantly affected by the adsorption of the octyl-β-D-xyloside molecule. The adsorption energies and enthalpies predicted a thermodynamically favorable chemisorption process. The AIM analysis reveals the formation of normal and bifurcated hydrogen bonds for Al12N12 and B12N12 nanocages whilst, for O3, O2, and O4 positions we identify the inter/intra-molecular hydrogen bonds. The NBO results revealed a charge transfer from the adsorbed octyl-β-D-xyloside molecule to the nanocluster. Our finding revealed although both Al12N12 and B12N12 nanocages have the ability to detect and adsorb the octyl-β-D-xyloside but, the adsorption over the Al12N12 is not favorable due to the high recovery time. Whilst, the adsorption of the octyl-β-D-xyloside through O3 with less steric factor on the B12N12 nanocage and the recovery time of S, is the best adsorption site.
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