ATOMIC MODEL OF A PALLADIUM NANOSTRUCTURE

We report on the atomistic modelling and molecular dynamics simulation of several palladium nanostructures characterized by grains of variou s sizes. The atomistic modelling is based on the ''simulated cluster c ondensation'' technique, which allows the design of a nanostructure by the aggregation of atomic clusters of various sizes. The phase obtain ed upon thermal relaxation shows a density close to that resulting fro m the experimental ''gas condensation'' technique. The structural anal ysis has focused on the features induced by the presence of heterogene ous regions (grain boundaries and cavities) and on the resulting stres s localization