The diffusion mechanism of a MgO admolecule on a flat MgO(001) surface was

investigated by equilibrium molecular dynamics simulation. Care was taken in the

choice of the phenomenological interionic potential used. Four distinct mechanisms

were found and the corresponding dynamical barriers determined at high

temperatures. Some static barriers have also been computed for comparison and all

intermediate configurations were obtained with the same phenomenological

potential and also by the DFT-GGA approach. The hopping mechanisms involving

the Mg adatom, although dominant, must be combined with the infrequent

mechanisms involving displacements of O adatoms in order to provide the mass

transport on the surface, which was crucial for crystal growth both in the nucleation

and step-flow regimes

Competing Mechanisms in the Atomic Diffusion of a MgO Admolecule on the

MgO(001) Surface. G.Geneste, M.Hayoun, F.Finocchi, J.Morillo: Journal of

Physics - Condensed Matter, 2009, 21[31], 315004