Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu(4)M (M = Sc-Ni) Clusters

The structural, electronic and magnetic properties of Cu(4)M (M = Sc-Ni) clusters have been studied by using density functional theory, together with an unbiased CALYPSO structure searching method. Geometry optimizations indicate that M atoms in the ground state Cu(4)M clusters favor the most highly coordinated position. The geometry of Cu(4)M clusters is similar to that of the Cu(5) cluster. The infrared spectra, Raman spectra and photoelectron spectra are predicted and can be used to identify the ground state in the future. The relative stability and chemical activity are investigated by means of the averaged binding energy, dissociation energy and energy level gap. It is found that the dopant atoms except for Cr and Mn can enhance the stability of the host cluster. The chemical activity of all Cu(4)M clusters is lower than that of Cu(5) cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu(4)M cluster mainly come from M atom and vary from 1 to 5 μ(B) by substituting a Cu atom in Cu(5) cluster with different transition-metal atoms.