The structures and relative stabilities of various surfaces, and of anion vacancy centers upon them, were studied by using molecular dynamics methods. In agreement with previous reports, the compact (111) surface appeared to be the most stable one; followed by (110), (211) and (100); although (211) spontaneously reconstructed to give a stepped (111) configuration. The case of (100) attracted particular attention because its predicted intrinsic instability, which had led to its being ignored previously, disappeared when its surface O content was properly adjusted. The formation of anion vacancy defects seemed to be more difficult (and not easier than the generation of bulk Ce2O3) on the stable (111) surface than on the others. It was suggested that differing surfaces might be distinguished by redox techniques. It seemed that anion vacancy pairs, which were probably important for O2 uptake and release, formed more easily on the (111) surface.

J.C.Conesa: Surface Science, 1995, 339, 337-52