Articles written in Journal of Chemical Sciences
Volume 130 Issue 8 August 2018 Article ID 0101
Abstract. Structural and energetic properties of Nan (n=1–8) nanoclusters were studied employing the B3LYP method and using 6-31+(d,p) basis set. Comparison of the calculated binding energies per atom (Eb) of the cluster shows that the Na8 cluster with D2d symmetry group is the most stable structure among the Nan clusters. Adsorption of neutral and protonated forms of ammonia, methylamine, ethylamine, hydrazine, guanidine, pyridine, methanolamine, and methanimine on Na8 cluster was studied. Interaction of the neutral Lewis bases with Na8 was very weak such that the interaction energies were smaller than − 50 kJ mol-1 However, the protonated bases interact with Na8 more strongly with interaction energies generally in the range of − 90 to −350 kJ mol-1. The protonated forms of methanolamine undergo dissociative adsorption on Na8 with adsorption energies of about − 800 kJ mol-1. Since the protonated bases are stabilized more than the corresponding neutral ones upon adsorption on Na8 cluster, the basicity of the Lewis bases enhances in the presence of Na8. The calculated proton affinities of the isolated Lewis bases were smaller than 990 kJ mol -1 while in the presence of the Na8 cluster, the basicity increases so that the calculated proton affinities were higher than 1000 kJ mol -1.
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