Atomistic simulation of the surface structure of spinel

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Abstract
We present the results from a recent study of the structure and energies of the low-index surfaces of spinel (MgAl2O4) using atomistic simulation techniques. These illustrate the complexity of modelling the surfaces of ternary oxides, particularly since cation ordering, resulting in the formation of inverse spinel, plays a crucial role in determining the relative surface stability. The simulations show some agreement with the very limited experimental data available for the spinel class of compounds. However, agreement with the most common experimental morphologies requires the consideration of kinetic factors.

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