Jian-Jun Guo

Exploration of the Structural, Electronic and Tunable Magnetic Properties of Cu4M (M = Sc-Ni) Clusters

The structural, electronic and magnetic properties of Cu4M (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 Cu4M clusters favor the most highly coordinated position. The geometry of Cu4M clusters is similar to that of the Cu5 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 Cu4M clusters is lower than that of Cu5 cluster whose energy level gap is in agreement with available experimental finding. The magnetism calculations show that the total magnetic moment of Cu4M cluster mainly come from M atom and vary from 1 to 5 μB by substituting a Cu atom in Cu5 cluster with different transition-metal atoms.

Density Functional Study of AunCo (n = 1?7)

Cobalt-doped gold clusters AunCo (n = 1–7) are systematically investigated for the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers using density-functional theory at B3LYP/LanL2DZ level. Several low-lying isomers were determined, and many of them are in electronic configurations with a high spin multiplicity. The results indicate that the ground-state AunCo (n = 1–7) clusters adopt a planar structure except for n = 7. The stability trend of the AunCo (n = 1–7) clusters shows that the Au2Co clusters are magic cluster with high stability.