Au@Pt and Pt@Au nanoalloys in the icosahedral and cuboctahedral structures: Which is more stable?

In this study, we have investigated stability of Au@Pt and Pt@Au nanoalloys in the two different structures (Ih and cub-Oh) by MD simulations. We have also examined the effect of addition of one or more atoms of the different kind in the core and shell of the pure nanoclusters to the different thermodynamic and structural properties. (C) 2017 Elsevier B.V. All rights reserved.