Abstract
The potential energy surfaces associated with [Ca 3(PO 4) 2] n clusters are analyzed in detail using ab initio calculations for n ranging from one to four. Considering separated clusters, energy criteria favor the so-called Posner's cluster Ca 9(PO 4) 6, which is the core of the actual structural model of amorphous calcium phosphate. This is rationalized through the existence of a distinct CaO bonding pattern in this cluster. Considering aggregated clusters as a possible model for amorphous calcium phosphate, the aggregation of Ca 3(PO 4) 2 clusters appears as an alternative to Posner's hypothesis.
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