Aluminum (oxyhydr)oxides are a class of nanomaterials used in applications such as water treatment and as templates in thin film design. While a structural variety of Al nanoclusters can be synthesized by tuning the reaction conditions through the use of capping groups, ligands, and complexing agents, there is a limited understanding as how to coherently control these factors to form nanoclusters with desirable properties. Computational modeling provides a perfectly controllable means to systematically study how Al nanoclusters react with different complexing agents. Using density functional theory and continuum solvent modeling, we map out the interactions of different well-defined Al nanoclusters of varying stoichiometries and structures with a range of anions and cations commonly used in synthesis. Adsorption energies, charge population calculations, and electronic structure analysis are all used to delineate trends in cluster-ion interactions as a function of factors such as charge, size, and electronegativity. We use the results of the computational studies to form suggested strategies for new synthetic approaches.

Computational survey of counterions and capping groups in Al nanoclusters

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.