First-principles insights into interaction of Au with small Co clusters

• Ab initio studies are done on Au monodoped Con clusters (n≤8)(n≤8).
• Co3Au was found to be the smallest magic doped cluster.
• Penetration of Au into Co clusters reduces relative stability of the system.
• Au doping enhances tendency of the Co clusters toward planar configurations.
• Au doping increases the IR absorption cross section of the Co clusters.

The effects of Au doping on structural, electronic, magnetic, and dynamical properties of the Con nano-clusters are investigated by using density functional computations and numeric atom-centered orbitals method. The Au doping that enhances stability of the planar structures of the Con clusters over their 3-dimensional structures is discussed. Doping with the nonmagnetic Au atom is found to decrease the spin moments of the Con clusters. The calculated binding energies and their various derivatives are used to investigate the structural stability of the doped clusters. The electronic energy levels of the clusters are accurately determined and discussed after applying the many body based GW correction. The vibrational and infrared spectra of the doped clusters are calculated to provide spectroscopic finger print of these clusters.

First-principles investigation of Au doping in small cobalt clusters: structural, electronic, magnetic, and dynamical effects.Figure optionsDownload as PowerPoint slide