A DFT study of the geometrical structures and electronic properties of CumMn (m + n = 6, M = Fe, Co, Ni) clusters

In this work, we investigated bimetallic CumMn (m + n = 6, M = Fe, Co, Ni) clusters on the basis of the density functional theory at the M06L level. While changing the structure and composition, our team studied the geometrical structures, relative stabilities and electronic magnetic moments of these clusters. We found that the average atomic binding energies vary linearly with the number of doping atoms in the CumFen and the CumNin clusters. The values of electron affinity (EA) and the ionization potential (IP) for the CumNin clusters are closer to those of pure Cu clusters compared with the others. A negative value of the EA is only seen in CumFen clusters. The electronic magnetic moments of these clusters indicate that most of them exhibit a local minimum when doped with three atoms. Moreover, we further analyzed the HOMO–LUMO gaps, the natural population, and the geometrical structures.