A computational investigation of XnK(X = Mn, Fe, co; n = 1–8) clusters by density functional theory

Abstract

The properties of XnK(X = Mn, Fe, Co; n = 1–8) clusters have been systematically investigated using quantum calculations of LANL2DZ basis sets at the PBE1PBE level. By optimizing different structural isomers, we determined the ground state structure of XnK clusters, which tends to be compact as the cluster size increases. In order to study the stability of clusters, the average binding energies, dissociation energies and second-order difference of total energies of XnK clusters are calculated. The results show that the stability of FenK clusters is comparable to that of ConK clusters, and both are higher than that of MnnK clusters. Finally, the chemical activity and magnetic properties of the clusters are discussed. The dissociation energies, second-order difference of total energies, HOMO-LUMO energy gaps, and magnetic moments of the ground-state clusters show an irregular oscillatory behavior with atomic number. Fundamental insights obtained in this study can be useful in the design of Mn-K/Fe-K/Co-K catalysts.