Thermal Properties of Co/Au Nanoalloys and Comparison of Different Computer Simulation Techniques

In this work we investigate the performance of several simulation techniques, i.e., Canonical Molecular Dynamics, Canonical Monte Carlo, and the Optimized Multicanonical Monte Carlo, to study melting-like transitions of Co/Au nanoalloys that are compared to those of pure Co and Au clusters of the same size. A surprising enhancement in the thermal stability of core/shell Co13Au42 is observed compared to both pure clusters of the same size and shape. The novel property is analyzed using energetic and vibrational contributions throughout a detailed microscopic dynamic analysis.