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

该奖项支持弗吉尼亚联邦大学的Purusottom Jena教授与两位芬兰物理学家Jyvaskyla大学的Matti Manninen教授和赫尔辛基工业大学的Risto Nieminen教授在材料科学方面的持续合作研究。到目前为止，他们之前在电子对各种缺陷复合物的响应方面的合作已经发表了12篇联合论文。他们现在的主要兴趣是原子团簇的电子结构和动力学。他们的合作工作计划包括有效地利用三个实验室的互补性专业知识和设施的分工。美国小组将根据自洽LCAO-MO理论和密度泛函方法确定铝、铜和铁簇的原子和电子结构和性质。赫尔辛基小组将在经典分子动力学模拟中研究这些簇在高温下的动力学，使用真实的原子间电位。最后，Jyvaskyla小组将致力于开发一种新的近似方法，使他们能够处理由100多个原子组成的更大的团簇。其中一些计算需要使用超级计算机。通过相互的工作访问，每个PI都将在一定程度上参与其他实验室正在进行的工作。原子团簇是分离在气相或不相互作用的矩阵中的原子的聚集。它们代表了一种介于原子和固体之间的新型物质。它们具有不同寻常的特性，这在很大程度上取决于它们的大小。虽然有大量关于聚类性质的实验数据，但对聚类的静态和动态性质缺乏全面的理论认识。拟议中的研究试图弥合这一差距。该结果也可能对催化剂和新的激光源具有技术意义。集群在光化学、磁性和光学记录工业中也有潜在的用途。

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.