Electronic Structure of Semiconductor Clusters

亚利桑那州立大学化学和生物化学系的Krishnan Balasubramanian教授得到了理论和计算化学计划的资助，以执行半导体团簇的相对论量子化学研究。正在研究的系统包括第三类、第四类和第五类团簇以及涉及氮化镓化学气相沉积的物种。为了获得这些重原子系统的精确的能量、几何和光谱性质，我们明确地处理了电子关联和相对论效应。这项拨款下的工作旨在解决有关半导体和含有重原子的主族团簇的广泛性质的问题。团簇构成了分子和固体之间的重要桥梁。然而，它们本身也显示出有趣和技术上有用的特性。在这个项目中，所研究的系统与半导体加工和化学气相沉积有关。

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.