Molecular Dynamics Simulation of the Melting Behavior of Pt−Au Nanoparticles with Core−Shell Structure

摘要: Molecular dynamics (MD) simulations have been employed to investigate the melting behavior of core−shell Pt−Au nanoparticles with four different concentrations:  Pt13Au548, Pt55Au506, Pt147Au414, and Pt309Au252. The icosahedral structures, an Pt core covered Au shell, were taken as initial configurations in this simulation. To compare nanoparticles, pure metals (Pt Au) same particle size also studied here. results demonstrate that bimetallic exhibit a two-stage melting, their points rise concentration increases. A detailed analysis processes indicates premelting nature metal does not purely correspond surface premelting, but all atoms even including center atom contribute through interlayer diffusion. For structures investigated, however, only o...