US-Finland Cooperative Research: Electronic Structure and Dynamics of Metal Clusters

美芬合作研究：金属团簇的电子结构和动力学

• 批准号: 8900304
• 负责人: Purusottam Jena
• 金额: $ 1.67万
• 依托单位: Virginia Commonwealth University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1989
• 资助国家: 美国
• 起止时间: 1989-06-15 至 1993-11-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8900304&HistoricalAwards=false
• 关键词: US; Finland; Cooperative; Research; Electronic

This award supports Professor Purusottom Jena of Virginia Commonwealth University for continued collaborative research in materials science with two Finnish physicists, Professor Matti Manninen of the University of Jyvaskyla and Risto Nieminen of Helsinki University of Technology. Their previous collaboration on the response of electrons to a variety of defect complexes has produced twelve joint publications so far. Their primary interest now is the electronic structure and dynamics of atomic clusters. Their collaborative work plan involves a division of labor that efficiently exploits the complementary expertise and facilities of the three laboratories. The U.S. group will determine the atomic and electronic structure and properties of aluminum, copper and iron clusters based upon self consistent LCAO-MO theory and the density functional method. The Helsinki group will study the dynamics of these clusters at elevated temperatures in a classical molecular dynamics simulation, using realistic inter-atomic potentials. Finally, the Jyvaskyla group will work on developing a new approximation method that will enable them to treat larger clusters consisting of more than 100 atoms. Some of these computations will require use of a supercomputer. Through reciprocal working visits, each of the PI's will participate to some extent in the work being done at the other labs. Atomic clusters are aggregations of atoms isolated in gas phase or in non-interacting matrices. They represent a new class of matter, intermediate between atoms and solids. They have unusual properties that depend strongly on their size. While a great deal of experimental data is available on the properties of clusters, a comprehensive theoretical understanding of the static and dynamic properties of clusters is lacking. The proposed research is an attempt to bridge that gap. The results may also have technological implications for catalyis and new laser sources. Clusters may also have potential uses in photo-chemical, magnetic and optical recording industries.

该奖项支持弗吉尼亚联邦的Purusottom Jena教授 材料科学持续合作研究大学 与两位芬兰物理学家，大学教授马蒂曼尼宁 赫尔辛基理工大学的伊瓦斯基拉和Risto Nieminen。 他们之前的合作是关于电子对 各种各样的缺陷复合体产生了12个联合出版物， 远了 他们现在的主要兴趣是电子结构， 原子团簇的动力学 他们的合作计划包括 有效利用互补性的劳动分工 三个实验室的专业知识和设施。 美团 将决定原子和电子的结构和性质 基于自洽LCAO-MO的铝、铜和铁团簇 理论和密度泛函方法。 赫尔辛基小组将 研究这些集群在高温下的动力学， 经典分子动力学模拟，使用真实的原子间 潜力 最后，伊瓦斯基拉小组将致力于开发一种新的 近似方法，使他们能够处理更大的集群 由100多个原子组成。 其中一些计算将 需要使用超级计算机。 通过工作互访， 每个PI都将在一定程度上参与工作， 在其他实验室完成的 原子团簇是气相或气相中孤立原子的聚集体， 非交互矩阵。 它们代表了一类新的物质， 介于原子和固体之间。 它们有不寻常的特性 这在很大程度上取决于它们的大小。 虽然大量的实验 数据是可用的属性集群，一个全面的 静态和动态特性的理论理解 缺少集群。 拟议的研究是试图弥合 这个差距。 这些结果也可能对以下方面产生技术影响： 催化剂和新的激光源。 集群也可能有潜力 用于光化学、磁性和光学记录工业。