In:
Japanese Journal of Applied Physics, IOP Publishing, Vol. 39, No. 7S ( 2000-07-01), p. 4255-
Kurzfassung:
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 Pd 1 /MgO(001)
interface obtained by the periodic density functional (DFT) calculations. Using these parameters, we can simulate the potential
energy surface (PES) of the Pd 1 /MgO(001) system and its dynamic
behavior in a shorter time, using the classical molecular dynamics (MD) method. The fitted PES of the Pd 1 /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.
Materialart:
Online-Ressource
ISSN:
0021-4922
,
1347-4065
DOI:
10.1143/JJAP.39.4255
Sprache:
Unbekannt
Verlag:
IOP Publishing
Publikationsdatum:
2000
ZDB Id:
218223-3
ZDB Id:
797294-5
ZDB Id:
2006801-3
ZDB Id:
797295-7
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