Coalescence of pure Pd and AuPd nanoparticles studied by molecular dynamics simulations Edoardo Dighero, Diana Nelli, Cesare Roncaglia and Riccardo Ferrando Physics Department, University of Genoa, Italy The coalescence of pure Pd nanoparticles and AuPd nanoalloys is studied by molecular dynamics simulations. Different initial geometric structures are considered, namely the fcc truncated octahedron and the icosahedron. In our simulations, an octahedral and an icosahedral nanoparticle collide and merge to form a single large aggregate. The dependence of the final shape of this aggregate on the composition of the initial clusters (pure Pd or alloyed AuPd) is studied. Specifically, for pure Pd nanoparticles the coalescence leads to the formation of fcc final structures, whereas in the case of AuPd the icosahedral geometry is dominant. This is due to the reversal of fcc/icosahedron energetic stability depending on the Au content in AuPd nanoparticles, as found in the experiments and calculations of Ref. [1]. The coalescence process is studied at different temperatures characterising the interdiffusionof atoms belonging to the two initial units. References 1. D. Nelli, C. Roncaglia, R. Ferrando, C. Minnai, J. Phys. Chem. Lett., 2021, 12 , 4609-4615.
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