Structure, stability and reactivity of neutral and charged monomeric chromium oxide clusters

We report a density-functional study on monomeric chromium oxide cluster: The maximum coordination number of the CrOn cluster was eight. The computed fragmentation energies for the various dissociation channels of oxygen, shows that oxo releases in these monomeric clusters are less likely to occur compared to the dioxygen and ozonide release. We have observed the existence of neutral CrOn clusters with n < 4 to have superhalogen behavior with vertical electron affinity values above 4.00 eV. The computed electrophilicity of the neutral clusters are found to decrease with the increase in cluster size and was found to obey the maximum hardness and minimum electrophilicity principle. The plotted electron localization function map supports the existence of ionic bonding between the Cr atom and oxygen ligands. The magnetic moments of the Cr atom are quenched by the opposite spin density of oxygen atom. (C) 2016 Elsevier B.V. All rights reserved.