Multireference Perturbation Theory Assessment of Electronic structure, and Reactivity for Iron-Doped Gold Clusters

Abstract

Doping a gold cluster with a transition metal atom allows the structural diversity of gold clusters to be combined with the distinctive features of high-spin systems. SMMs (single molecule magnets) are a special type of open-shell system with unique features. [1], by the complete active space self-consistent field methods We provided a map for HOMO-LUMO energy gaps to insight throw different complete active space CAS (e, o) compositions and different number of gold atoms structuring the studied clusters, along with binding energies correlation relationship with the studied cluster size.