Extended embedded-atom method for platinum nanoparticles
We present a new technique to extend the embedded-atom method (EAM) for the simulations of non-bulk systems down to the atomic cluster level. To overcome the limitation of the traditional bulk-fit EAM interatomic potentials, bond characteristics from first-principles calculations are systematically included by introducing a local structure dependent prefactor with three additional parameters to the conventional EAM many-body term. The additional parameters improve the local potential landscape virtually for the entire range of atomic configuration space in a quantitative sense. The proposed scheme is applied to two different EAM function sets and validated for both bulk and non-bulk environments in elemental platinum. The obtained material properties, including the binding energies of Pt particles and the Pt adatom diffusion barrier on the Pt (111) surface, show a significant improvement over the conventional EAM formalism.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 885120
- Report Number(s):
- UCRL-JRNL-215704; SUSCAS; TRN: US200616%%328
- Journal Information:
- Surface Science, Vol. 600, Issue 10; ISSN 0039-6028
- Country of Publication:
- United States
- Language:
- English
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