Potential energy surface and dynamics of Pd/MgO(001) system as investigated by periodic density functional calculations and classical molecular dynamics simulations

Akira Endou, Kazuo Teraishi, Kenji Yajima, Kentaro Yoshizawa, Nobumoto Ohashi, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Ewa Broclawik

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

This study is the first attempt to establish reliable interatomic potential parameters for the two-body classical force field from the interaction energies of the Pd1/MgO(001) interface obtained by the periodic density functional (DFT) calculations. Using these parameters, we can simulate the potential energy surface (PES) of the Pd1/MgO(001) system and its dynamic behavior in a shorter time, using the classical molecular dynamics (MD) method. The fitted PES of the Pd1/MgO(001) system obtained using the present parameters suggests the appearance of a saddle point during the migration of the Pd adatom on the fourfold hollow site. The dynamic behavior of the Pd adatom on the MgO(001) surface was also simulated by the classical MD method using the present parameters. These results agreed well with both the saddle point and the migration path of the adatom which was previously predicted by the Car-Parinello method.

Original languageEnglish
Pages (from-to)4255-4260
Number of pages6
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume39
Issue number7 B
Publication statusPublished - 2000 Dec 1

Keywords

  • Classical molecular dynamics simulations
  • Metal-oxide support
  • MgO(001)
  • Morse-type two-body central force field
  • Pd
  • Periodic density functional calculations
  • Ultrafine metal particles

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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