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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
