Electronic Structure of Semiconductor and Main Group Cluster

半导体电子结构及主族簇

• 批准号: 9417459
• 负责人: Krishnan Balasubramanian
• 金额: $ 13.9万
• 依托单位: Arizona State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1995
• 资助国家: 美国
• 起止时间: 1995-02-15 至 1998-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9417459&HistoricalAwards=false
• 关键词: Electronic; Structure; Semiconductor; Main; Group

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.

化学系的Krishnan Balasubramanian教授和 生物化学，亚利桑那州立大学，是由赠款的支持， 理论和计算化学计划在NSF的理论 研究分子和小团簇的电子结构。 精确的从头算波函数正在获得几个系统， 它们都含有半导体或其它主族元素。的 研究的系统分为三类：（1）混合III-V，IV-V， II-VI族原子团簇，最多9个原子。(2)最多8个原子的纯团簇 由III、IV和V族元素组成。（3）卤素和卤化物 第三和第五族元素。在这项工作中， 明确地对待，因为他们是需要的，以便能够获得 研究系统时准确的能量和几何性质 含有重原子。在这项工作中处理的重原子的例子是 镓、铟、铅和硒。相对论有效原子实 势被用来表示原子核中的电子， 为了使波函数的计算易于处理，特别是对于 更大的集群。为了获得所需的精度， 相对论完全活动空间自洽场波函数 使用多参考配置相互作用进一步关联 和相对论组态相互作用方法。 这项补助金下的工作是针对解决问题， 半导体和主族团簇的广泛性质 含有重原子。集群构成了一个重要的桥梁， 分子和固体。然而，他们也表现出有趣的， 技术上有用的特性。在本项目中， 所研究的系统与半导体加工和 化学气相沉积