Molecular dynamics simulations of reconstructed NiO surfaces

NiO surfaces are reconstructed using an octopolar basis and simulated by molecular dynamics. Stable structures form in all cases (even when the as-cut surface is unstable) with lower energies than their unmodified counterparts. High-energy surfaces are observed to spontaneously form microfacets corresponding to reconstructed surfaces at high temperatures. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.