Cu and Ni based nanoclusters growth on Ni3Al(111) supported alumina

JIMENA A. OLMOS ASAR; ERIK VESSELLI; MARIA PERESSI

Santa Margherita

Conferencia; NANOALLOY COST Action Conference; 2014

COST

Metal nanoclusters present a high density of undercoordinated sites, edges and kinks. For this reason, they may have unique properties that depend, among other factors, on their size, shape and electronic structure, and can be influenced by the support. Specific properties of metallic systems can be highly amplified mixing two elements due to the appearing of synergic effects; the plenty diversity of compositions, structures and properties of alloys makes them very useful in a wide set of applications in electronics, engineering and catalysis. In the latter field, for instance, it is of relevance to understand the properties of a nanocatalyst, as well as its interaction with reactants and products. Furthermore, it is desirable to have a method to synthesize the clusters with a narrow size distribution and reproducible morphologies. In recent years, there has been increased interest in surface structures that can serve as templates for growing regular arrays of nanoclusters. In particular, ultrathin alumina supported on Ni3Al(111) has been shown to act as a good template due to the presence of equidistant preferential nucleation sites (holes) ordered in the corners of a periodic structure. In this work we present a computational study of the growth of small Cu clusters as well as some Ni/Cu seeds ontoAl2O3/Ni3Al(111), comparing their structure with the free standing case. We also discuss the interaction of some selected structures with carbon monoxide with theaim of understanding the role of reduced size and of the support on the reactivity.