Evolution of Chemical Bonding Upon Fusion of Planar Aromatic Clusters Into 2-D and 3-D Clusters and Into 3-D Networks

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Dr. A. I. Boldyrev, Department of Chemistry and Biochemistry, Utah State University, is supported by the Inorganic, Bioinorganic, and Organometallic Program of the Chemistry Division for research into the chemical bonding in two and three dimensional clusters and networks. The project will explore the concept of multiple aromaticity as a tool in explaining structure, chemical bonding and other molecular properties of small main group clusters. The central goal is the development of an understanding of how chemical bonding evolves upon fusion of planar aromatic metal clusters into two- and three-dimensional clusters and into two- and three-dimensional networks. For example, the octahedral Al6(2-) does not follow Wade's rules, but can be explained on the basis of fusion of two doubly aromatic Al3(-) clusters. Theoretical calculations will be used to analyze if aromaticity evolves as triangular and square aromatic clusters fuse into larger two- and three-dimensional clusters. While most of the work will center on aluminum, selected systems that contain other metals will be studied. In collaboration with Dr. Lai-Sheng Wang, Pacific Northwest National Laboratories, representative clusters will be prepared in the gas phase and their properties compared with theoretical predictions. Aluminum alloys are an example of solids formed out of fused building blocks. Aluminum forms alloys with most metallic elements and some of these alloys have significant applications in aerospace and automobile industries. This project will provide a theoretical understanding of the bonding in such species and provide insight into the structure and strength of these alloys. Graduate and undergraduate students involved in this project will be exposed to a wide training in computational chemistry and gas phase spectroscopy. Specific attention will be devoted to including students from underrepresented groups.