The Effect of Global and Local Chemical Reactivity Descriptors in the Determination of Properties of Transition Metal Clusters

Abstract

Recently, research on material properties has got lots of attention because of their promising technological applications. In this paper, the author’s focus is on the global and local chemical reactivity descriptors of some transition metal clusters. In addition, the author also include findings of chemical properties with reactivity descriptors. Furthermore, according to Thomas–Fermi approximation and from the exact formulation of Density Functional Theory by Hohenberg and Kohn’s theorem, the author introduce electronegativity and the theory of hardness and softness for further investigation of chemical properties of the clusters. As a part of investigations, the author also introduce the Fukui functions with an emphasis for the determinations of chemical reactivity descriptors. All the results are obtained by theoretical investigation of electronegativity), Chemical potential (), chemical hardness (), and polarizability () of the given transition metal clusters (Cr and Mn). From the results, the author observed that the ionization potential of the clusters increases with decreasing cluster size as the clusters become more stable and tend towards chemical inertness. In conclusion, determination of the reactivity descriptors of the transition metal clusters show results that are in line with previous experimental and theoretical findings.