Fiscal Year	2015
Division	Graduate School of Engineering & Applied Science
Department	Physics
Investigator(s)	Hooper, Joseph P.
Sponsor	Office of Naval Research (Navy)
Summary	Organoaluminum clusters synthesized from monovalent aluminum halide precursors may offer a means of creating high energy-density solids comprised of metal clusters surrounded by a mono layer of organic ligand. A key challenge in the experimental synthesis of these materials is an understanding of why so few ligands allow metastable clusters to grow and crystallize during disproportionation. Here we propose that reduced orbital interactions between aluminum lone pairs in monovalent Al/ligand complexes may provide an initial way to screen ligands that favor cluster nucleation and growth reactions. Building on initial simulations that suggest weaker Al-Al interaction correlates with successful cluster formation, we propose a range of quantum chemistry simulations to explore the bonding and orbital interactions in these systems and provide understanding that may improve experimental synthesis efforts.
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Publications	Publications, theses (not shown) and data repositories will be added to the portal record when information is available in FAIRS and brought back to the portal
Data	Publications, theses (not shown) and data repositories will be added to the portal record when information is available in FAIRS and brought back to the portal