Electronic Structure of Semiconductor and Main Group Cluster

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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 at NSF for theoretical studies of the electronic structure of molecules and small clusters. Accurate ab initio wavefunctions are being obtained for several systems, all of which contain semi-conductor or other main group elements. The systems being studied fall into three groups: (1) Mixed III-V, IV-V, and II-VI clusters with up to 9 atoms. (2) Pure clusters with up to 8 atoms formed from group III, IV, and V elements. And, (3) hydrides and halides of group III and V elements. In this work relativistic effects are explicitly treated because they are needed in order to be able to obtain accurate energetic and geometric properties when the systems studied contain heavy atoms. Examples of heavy atoms treated in this work are gallium, indium, lead, and selenium. Relativistic effective core potentials are used to represent the electrons in the atomic cores in order to make calculations of the wavefunctions tractable, especially for the larger clusters. In order to obtain the required accuracy, relativistic complete active space self-consistent field wavefunctions are further correlated using multi-reference configuration interaction and relativistic configuration interaction methods. The work under this grant is directed toward resolving questions about a wide range of properties of semi-conductor 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 semi-conductor processing and for chemical vapor deposition.