Polyaluminum cations that are structurally characterized through crystallization offer a range of nanoscale molecule clusters through which reactivity can be explored as a function of size and shape.  Additionally, heteroatom substitutions enable the effects of composition on reactivity to be explored.  Using quantum mechanical modeling based on density functional theory calculations embedded in continuum solvent, we probe the potential energy surfaces of Al nanoclusters using outer-sphere adsorption of cations and anions.  In addition to adsorption energies and other energetics, we carry out vibrational calculations and electronic structure analysis to describe cluster-adsorbate bonding interactions.  The computational results are related to experimental synthesis conditions and crystal structures.  Of note is the fact that the nanocluster size and shape influence the electrostatic potential, which in turn can be used to predict several trends on cluster-ion interactions.

Aluminum hydroxide nanocluster reactivity studied through computational chemistry

256th National Meeting (2018)

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