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

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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.