Atoms and Clusters

芝加哥大学化学系R. Stephen Berry教授，由美国国家科学基金会理论与计算化学项目资助，从事原子和分子团簇的理论研究。该基金支持的工作分为四组相关主题：(1)原子和分子团簇的动力学性质，重点是结构相。(2)簇的混沌遍历行为。(3)团簇势能面形貌与特殊团簇结构形成的关系。团簇烧结的研究具有特殊的意义。最后，(4)原子和分子中的电子相关性，具体包括3价电子和4价电子原子的研究。一个无处不在的主题是理论研究与实验研究直接相关。团簇是一种特殊而独特的物质形式，它位于孤立的原子和分子之间，处于另一个极端的固态。虽然集群的属性本身很重要，但它们也很重要，因为它们在这两个极端之间架起了桥梁。该赠款支持的集群工作的一个长期目标是理解集群属性如何决定并最终与批量属性合并。支持的工作将分析理论，计算和计算机模拟集成到一个方法中，有三个主要目标：(1)加深对物质常见特性的理解；(2)在团簇和纳米级粒子尺度上识别物质特有的新性质；(3)刺激新的实验。

Professor R. Stephen Berry at the Department of Chemistry, University of Chicago, is supported by a grant from the Theoretical and Computational Chemistry Program at NSF for theoretical studies of atomic and molecular clusters. The work supported by this grant falls into four groups of related topics: (1) The dynamical properties of atomic and molecular clusters with emphasis on structural phases. (2) The chaotic and ergotic behavior of clusters. (3) The relationship between the topography of cluster potential energy surfaces and the formation of special cluster structures. Of special significance is the study of cluster sintering. Finally, (4) electron correlation in atoms and molecules, specifically including the study of 3 and 4 valence electron atoms. An omnipresent theme is that the theoretical studies are directly related to experimental studies. Clusters are special and unique forms of matter which lie between isolated atoms and molecules at one extreme and the solid state at the other extreme. While the properties of clusters are important for their own sake, they are also important because they bridge these two extremes. A long term objective of the cluster work which this grant supports is to understand how cluster properties determine, and ultimately merge with, bulk properties. The supported work integrates analytic theory, computation, and computer simulation into an approach with three primary goals: (1) deepening the understanding of commonplace properties of matter; (2) identifying new properties specific to matter at the scale of clusters and nanoscale particles; and (3) stimulating new experiments.