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Atomistic Mismatch Defines Energy-Structure Relationships during Oriented Attachment of Nanoparticles.

Oriented attachment is an important crystal growth pathway in nature and has been extensively exploited to develop hierarchically structured crystalline materials. Atomistic mismatch in the crystal structure of two particles in the solvent-separated state creates forces that drive particle motions enabling solvent expulsion and coalescence, but the relative magnitudes of the energy barriers for approach, rotation, and translation are not well-known. Here we use classical molecular simulations to calculate the potential of mean force for these three different motions for basal surface encounters of gibbsite nanoplatelets separated by one water layer. In all cases, the highest energy barrier is associated with removing this last water layer to enable jump to contact, even when coaligned. Mutual rotation is more probable than sliding motion, which are both much more probable than jump to contact. This work provides the first comparison on an equal footing of the energy-structure relationships for multiple alignment paths between solvent-separated particles in bulk aqueous solution.