Electronic Structure of Semiconductor Clusters

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Professor Krishnan Balasubramanian at the Department of Chemistry and Biochemistry, Arizona State University, is supported by a grant from the Theoretical and Computational Chemistry Program to perform relativistic quantum chemical studies of semiconductor clusters. The systems being studied include Group III, IV, and V clusters as well as species involved in gallium nitride chemical vapor deposition. Electron correlation and relativistic effects are explicitly treated in order to obtain accurate energetic, geometric, and spectroscopic properties for these heavy-atom systems. The work under this grant is directed toward resolving questions about a wide range of properties of semiconductor and main group clusters containing heavy atoms. Clusters constitute a vital bridge between molecules and solids. However, they also exhibit interesting and technologically useful properties in their own right. In this project, the systems studied have relevance for semiconductor processing and for chemical vapor deposition.