The Electronic Structure of Fluids

理查德·M·斯特拉特教授由理论和计算化学计划和材料理论计划资助，从事流体电子结构的理论研究。斯特拉特正在开发新的理论和计算技术来研究液态体系的电子结构，液态体系经历了从绝缘体到半导体再到金属的变化，这是密度或组成的函数。将要研究的具体例子包括膨胀的汞和铯以及熔融的砷和硅，它们在流体结构和电子行为施加的要求之间表现出不同寻常的协同性。要处理的具体问题涉及电子相互作用和定向结合的影响。人们不仅可以找到绝缘的、半导体的和金属的液体，甚至还可以找到可以随着密度的变化而从一种行为持续转变到另一种行为的液体。这种可调性在小分子或散装固体中都不常见。在原子或分子水平上对这些详细相互作用的基本理论理解很可能导致具有可调电子行为的新流体材料的发展。

Professor Richard M. Stratt is supported by a grant from the Theoretical and Computational Chemistry Program and the Materials Theory Program to perform theoretical research in electronic structure of fluids. Stratt is developing new theoretical and computational techniques for studying the electronic structure of liquid state systems which undergo changes from insulators to semiconductors to metals as a function of density or composition. Specific examples which will be studied include expanded mercury and cesium and molten arsenic and silicon, which exhibit an unusual level of cooperativity between the fluid structure and the requirements imposed by electronic behavior. Specific problems to be dealt with involve the effects of electron interaction and directional binding. %%% Not only can one find liquids that are insulating, semiconducting, and metallic, one can even find liquids that can be made to transform continuously from one kind of behavior to another as a function of density. This kind of tunability is not commonly found in either small molecules or in bulk solids. A fundamental theoretical understanding of these detailed interactions at the atomic or molecular level could very likely lead to the development of new fluid materials with tunable electronic behavior.