Study of the electronic structure, stability and magnetic quenching of CrGen (n = 1–17) clusters: a density functional investigation

Abstract

In the present report the evolution of the electronic structure, stability and magnetic quenching of CrGe_n nanoclusters has been carried out using density functional theory (DFT). From the nature of the variation of the different thermodynamic and chemical parameters, the CrGe₁₀ and CrGe₁₄ ground state clusters are identified as the most stable species. It is observed that the enhanced stability of CrGe₁₀ and CrGe₁₄ are due to the closed shell filled structure of the Cr-atomic orbitals and follow the 18-electron counting rule. It is found that the strong mixing of the Cr d-orbital with the s- and p-atomic orbitals of the Ge atoms in the cluster are mainly responsible for the stability and quenching of the Cr magnetic moment in the clusters. Calculated CPs also give additional information about the bonding and its effect on the stability of the clusters. Calculated IR and Raman spectra also support these results.