The potential energy surface associated with the Ca 3 (PO 4 ) 2 cluster has been systematically studied through ab initio calculations. An isomer with D 3h symmetry was found to have the lowest energy. It has the distinct feature that each calcium atom is surrounded by four oxygen atoms. The energy separation between this isomer and the closest local minimum is 82 Kcal/mol.
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Treboux et al. (1999) studied this question.
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