An ab initio study of the magnetic-metallic CoPt3-Au interfaces

The new challenging field of fabrication and interconnection of inorganic nanostructures is giving new impetus to the study of solid-solid interfacial properties. In nanocrystals made of two domains of different chemical composition and sharing an interface, the interfacial behavior is indeed critical for the stability of such an interface, and also in determining the mutual interactions of the two domains. Following a recent study by our group on the growth of colloidal nanocrystal heterodimers made of a domain of Au and a domain of CoPt3, we report here an ab initio density functional theory study of the structural and electronic properties of Au/CoPt3 interfaces. We have investigated the structure of different bulk CoPt3 facets and of Au atoms adsorbed on CoPt3. We calculated CoPt3 and Au surface energies, Au/CoPt3 interfacial energies as well as adsorption energies of Au atoms on CoPt3 and Au, and we can draw some important conclusions about the growth mechanism of gold on the magnetic alloy. Furthermore, we give here a detailed description of surface and interfacial electronic properties, which in turn determine the possibility of tuning conductivity and magnetic properties in the nanostructure. RI Pellegrino, teresa/G-6417-2010; Cingolani, Roberto/B-9191-2011; Della Sala, Fabio/C-6054-2012; Manna, Liberato/G-2339-2010; Chiodo, Letizia/G-9609-2012