9526274 Sankey This is a new grant supporting work in a new area for the Materials Theory program. The initial objective is to study the electronic properties of porous materials such as zeolites and silica and the closely related clathrates and clathrasils. The ground state electronic energy calculations are carried out in an accurate, first principles, selfconsistent way developed by the PI and along with quantum molecular dynamics capabilities, allow determination of structural and dynamic properties of various possible cage-like structures. New applications will also be explored. These include self-assembled-caged semiconductor clusters and wires. These artificially created quantum dots and wires may have "tunable" bandgaps and lattice spacings, depending on the zeolite framework (or clathrates) and choice of semiconductor compound. %%% Zeolites and related silica are used commonly in petroleum and drug industries. Structurally they consist of cages connected by channels and they are used mainly to exchange or "crack" foreign atoms and molecules within these channels or cages. This grant is to conduct theoretical research for a better understanding of the zeolites and similar clathrate compounds (have cages but no channels) and their applications. The principal method of study is a formalism developed earlier by the PI. ***
