FERRANDO , Riccardo

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Nanoalloys are bi- or multi-metallic nanoparticles with sizes in the range between 1 and 100 nm. They are the subject of intense research activity in the last decades, both in experiments and in theory/modelling. From a theoretical point of view, determining the equilibrium structure of nanoalloys at different temperatures is a quite complex...

The chemical ordering in AgAu nanoalloys is determined by global optimization searches at the DFT level. A simulation code based on the Basin Hopping algorithm is developed and applied to truncated octahedral nanoalloys of 38 atoms and to icosahedral nanoalloys of 55 atoms. The optimization results show a different behaviour of these clusters...