Complicating factors such as structural complexity and broad ranges of environmentally relevant conditions motivate a combined experimental and theoretical effort to delineate the structure-reactivity relationships of naturally occurring nanomaterials.  Here, we model an aluminum polycation [Al30O8(OH)56(H2O)24]18+, referred to as Al30, and its reactivity with Cu(II), based on recent experimentally determined structures.  We model the experimentally proposed Cu-Al30 structure alongside multiple hypothetical configurations that vary in the attaching functional group identity and protonation state, and separately vary the placement of complexing ligands about the bound Cu(II).  We use total energy information, optimized geometries, and electronic structure analysis to establish and explain trends in Al30 reactivity.  Based on the results of Cu-Al30, plans for future modeling work on Al30 reactivity towards other divalent cations are formulated.

First-principles modeling of Al(III) aqueous nanoparticles

244th National Meeting (2012)

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