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The clusters considered should have correct atom identifies to at least 3rd nearest-neighbour if possible. This is more important for electronegative atoms like N and O, but even for electropositive atoms the local and mid-range geometries can be strongly affected by cluster termination effects. Most of the studies described herein have been done with quite conventional approaches, in which molecular quantum chemical codes are applied to cluster models treated simply as free molecules. More sophisicated approaches are possible, in which the cluster is embedded in the potential from the rest of the atoms or different parts of the cluster are treated at different quantum mechanical levels and we can anticipate these will be used more in the future.

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