title: The Lattice Kinetic Monte Carlo Simulation of Atomic Diffusion and Structural Transition for Gold.
abstract: For the kinetic simulation of metal nanoparticles, we developed a self-consistent coordination-averaged energies for Au atoms based on energy properties of gold bulk phases. The energy barrier of the atom pairing change is proposed and holds for the microscopic reversibility principle. By applying the lattice kinetic Monte Carlo simulation on gold films, we found that the atomic diffusion of Au on the Au(111) surface undergoes a late transition state with an energy barrier of about 0.2 eV and a prefactor between 40~50 Å(2)/ps. This study also investigates the structural transition from spherical to faceted gold nanoparticles upon heating. The temperatures of structural transition are in agreement with the experimental melting temperatures of gold nanoparticles with diameters ranging from 2 nm to 8 nm.
authors.affiliation: State Key Laboratory of Lake Science and Environment, Nanjing Institute of Geography and Limnology, Chinese Academy of Sciences, Nanjing 210008, China.
authors.forename: Xiang
authors.initials: X
authors.lastname: He
authors.affiliation: Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors.forename: Feng
authors.initials: F
authors.lastname: Cheng
authors.affiliation: Key Laboratory of Mesoscopic Chemistry of MOE, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors.forename: Zhao-Xu
authors.initials: ZX
authors.lastname: Chen