Molecular Dynamics study of ionic nano-clusters produced from supercritical solutions

Results are reported from a series of Molecular Dynamics simulations of sodium chloride clusters hydrothermally formed in supercritical water and rapidly quenched by an inert gas bath. A variety of nano-structures is generated including charged species and those that do not assemble into a cuboid. Geometries and associated binding energies are calculated for the quenched nano-products, with sizes ranging from 3 to 64 ions. Prominent resonant modes of the clusters have been calculated and represented as vibrational density of states. Use of small clusters as a synthon source for building larger nano-particles is discussed.

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