The Ionization Potential and Polarizability of Transition Metal Clusters for the Determination of Chemical Reactivity Descriptors: A Case Study of Iron, Cobalt and Nicke

Abstract

The properties of the F en, Con, and N in Transition metal clusters n = 1-10 and some sample total number of atoms have been investigated by using finite approximation and Koopman’s theorem methods. Calculations, with special reference to the size dependence of several reactivity descriptors, such as ionization potential, electron affinity, polarizability, chemical potential, chemical hardness, chemical softness, electron negativity, and electrophilicity. Also shown is an inverse correlation between the polarizability and the ionization potential of the F en, Con, and N in clusters. Similarly, the chemical softness parameter has also been shown to directly correlate with the polarizability of F en, Con, and N in transition metal clusters. The present work will thus have some important implications for calculation of the polarizability of transition metal clusters in terms of the corresponding ionization potentials directly.