Molecular dynamics investigation of shape effects on thermal characteristics of platinum nanoparticles

Using molecular dynamics simulations with the quantum corrected Sutton–Chen type many-body potential, we investigate the thermal characteristics and structural evolution of Pt nanoparticles with spherical and polyhedral shapes under the heating process. The main focus of this work is the shape effects on the thermal characteristics of Pt nanoparticles. The simulation results show that all types of nanoparticles present the same overall melting temperature in spite of their different shapes. These nanoparticles can hold their initial shapes and structures at low temperature. However, polyhedral nanoparticles undergo a remarkable shape transformation before their overall melting. The critical temperature of shape transformation depends on their shapes and associated Miller index of the surface. Our study indicates that octahedron-truncated nanoparticle displays a better thermal stability than other polyhedral nanoparticles.