Molecular dynamics simulations of reduced CeO2: bulk and surfaces

Results from molecular dynamics simulations for bulk and the (0 1 1) surface of reduced and unreduced CeO2 at 300 K are reported. The presence of vacancies in reduced ceria is found to give rise to many different local structural arrangements, and to a significant broadening of the peaks in the pair-distribution function. This broadening is mainly due to the appearance of these new structural arrangements, and it is not due to the increased ionic motions in the reduced systems.