Effect of pressure on some properties of Ag@Pd and Pd@Ag nanoclusters

In this work, we have investigated some of the thermodynamic, structural, and transport properties of 55-atom Ag@Pd and Pd@Ag core-shell nanoclusters with icosahedral morphology at pressures of 0.1, 0.5, 1, 3, and 5 GPa at 300 K. Our thermodynamic results indicate that Pd@Ag nanoclusters are more stable than Ag@Pd clusters at different pressures. They also show that increasing the pressure makes both core-shell structures less stable. Our results also show that the Pd@Ag nanocluster has a lower surface energy than the Pd@Ag nanocluster. The surface energy of both clusters increases with increasing pressure. Our structural results indicate solid-solid transformations for Pd@Ag and Ag@Pd nanoclusters at 5 and 3 GPa, respectively. Thermodynamic results show that the Pd@Ag nanocluster has a smaller value for the self-diffusion coefficient than the Ag@Pd cluster at different pressures. They also show that the self-diffusion values decrease for both clusters with increasing pressure.