Topology of active site geometries in HCP and FCC nanoparticles and surfaces

In this study the various local site topologies on metal NP and metal surfaces of HCP and FCC metals have been identified. The analysis with physical ball-and-stick molecular models demonstrates that the local site geometry can be fully described by triangular or square atom motifs that are either bridge or atop bound with additional labels that indicate whether the local site is on top of a tetrahedral or octahedral hole. Additionally, an angle between the structural motif surfaces is needed that shows the relative orientation between them. With this theoretical approach we find that there are 5 different b5-sites[1], [2], [3].