First-principles-based embedded atom method for PdAu nanoparticles

We have developed an accurate embedded atom methodEAMpotential and employed it in the simulation of PdAu metal alloy nanoparticles

Bin Shan

2009

Scholarcy highlights

  • We utilized the developed EAM potential in a Monte Carlo simulation of PdAu nanoparticles ranging from 55-atom¤│ nmto 5083-atom particles¤│4.5 nm
  • Our simulation results quantitatively reveal the extent of surface segregation and a strong dependence of surface morphology on the nanoparticle size
  • Bimetallic nanoparticlesNPshave been widely used in applications such as electrochemistry and surface catalysis
  • We report an extension of EAM potentials to small nanoparticles and address PdAu alloy systems
  • We have developed and parameterized an accurate EAM potential for the modeling of PdAu alloy nanoparticles
  • The influence of different factors have been presented and discussed to give insight into PdAu nanoparticle segregation

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