Abstract
The cluster formations in solid-liquid interface boundary layers of KDP crystals have been studied by Raman spectroscopy and ab initio cluster calculations with the density-functional theory. The calculations are made on H 2 PO 4 , H 4 P 2 O 8 , and H 4 P 4 O 16 clusters, which model the cluster structure in different growth layers. Excellent agreement has been achieved between vibrational frequencies predicted by theory and those observed in experiments. The present results also show that the desolvation process of polymer clusters takes place within the characteristic boundary layers. The growth unit of crystal growth is identified as H 4 P 2 O 8 dimer cluster.
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