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Open Access. Powered by Scholars. Published by Universities.®

1993

Iowa State University

Condensed Matter Physics

Physical chemistry

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Density Functional Studies: First Principles And Semi-Empirical Calculations Of Clusters And Surfaces , Susan Buthaina Sinnott Jan 1993

Density Functional Studies: First Principles And Semi-Empirical Calculations Of Clusters And Surfaces , Susan Buthaina Sinnott

Retrospective Theses and Dissertations

In the research presented here, various theoretical electronic structure techniques are utilized to analyze widely different systems from silicon clusters to transition metal solids and surfaces. For the silicon clusters, first principles density functional methods are used to investigate Si[subscript] N for N = 2-8. The goal is to understand the different types of bonding that can occur in such small clusters where the coordination of the atoms differs substantially from that of the stable bulk tetrahedral bonding. Such uncoordinated structures can provide a good test of more approximate theories that can be used eventually to model silicon surfaces, of ...