Molecular dynamics study on the stability of g-Al O surfaces

Molecular dynamics method was applied to investigate the structure and stability of g-Al2O3 surface with reference to three plane indices, namely, 100., 110., and 111.. Analyses of coordination number shows that surface tetrahedral Al’s were found to have more mobility than octahedral Al’s. The largest change of the coordination number was observed in the 111.surface, which matches with the largest relaxation energy. The relaxation energies of 100.and 110.surfaces were found to be almost equal, and the stability of the octahedral Al’s in these surfaces were compared from the analyses of the coordination numbers. q1998 Elsevier Science B.V. All rights reserved.