Investigation of Structural, Thermal, and Dynamical Properties of Pd–Au–Pt Ternary Metal Nanoparticles Confined in Carbon Nanotubes Based on MD Simulation

We apply molecular dynamics (MD) simulations to investigate structural, thermal, and dynamical properties of Pd–Au–Pt trimetallic nanoparticles confined in armchair single-walled carbon tubes ((n,n)-SWNTs). The metal–carbon interactions are described by a Lennard-Jones (LJ) potential, while the metal–metal interactions are represented by the second-moment approximation of the tight-binding (TB-SMA) potentials. Results illustrate that the confined Pd–Au–Pt metal nanoparticles appear to be of cylindrical multishelled structure, similar to those of gold (or Au–Pt) nanoparticles confined in SWNT and different from free Pd–Au–Pt nanoparticles or bulk gold. For each confined Pd–Au–Pt nanoparticle, gold atoms preferentially accumulate near the tube center, while Pt atoms preferentially distribute near the tube wall. These results are in qualitative agreement with previous observations on Au–Pt nanoparticles confined in SWNT. Importantly, Pd atoms disperse thorough the confined Pd–Au–Pt nanoparticle, which is con...