Density Functional Theory Based Understanding on the Reactivity of N2 Molecule on Aln (n = 2, 3, 13, 30 and 100) Clusters

TL;DR

This study uses density functional theory to analyze how the size and structure of aluminum clusters influence their reactivity with N2 molecules, revealing size-independent adsorption energies and factors behind increased reactivity in melted clusters.

Contribution

It provides a detailed electronic and structural analysis of N2 adsorption on various Al clusters, highlighting the factors affecting their reactivity and the differences between ground and high-energy conformations.

Findings

Adsorption energy is approximately 8-10 kcal/mol, independent of cluster size.

Ground state structures show similar electronic properties regardless of size.

Melted clusters exhibit higher reactivity due to their structural and electronic characteristics.

Abstract

Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted Al clusters. We attempt to understand the underlying electronic and structural factors influencing the adsorption of N2 molecule (a prerequisite for the reactivity) on ground state geometry (a non-melted structure) of various Al clusters. The results show that the adsorption energy is of the order of 8-10 kcal/mol and does not vary with respect to the cluster size and the electronic properties of the ground state geometry. The structural and electronic properties of high energy conformations of Al clusters (a melted cluster) are also analyzed to explain their higher reactivity towards N2 molecule.