Date of Award:

5-2014

Document Type:

Dissertation

Degree Name:

Doctor of Philosophy (PhD)

Department:

Chemistry and Biochemistry

Committee Chair(s)

Alexander I. Boldyrev

Committee

Alexander I. Boldyrev

Committee

D. Mark Riffe

Committee

Lisa M. Berreau

Committee

Steve Scheiner

Committee

David Farrelly

Abstract

The work presented in this dissertation has been focused on structure, stability, and chemical bonding of atomic clusters and solid-state compounds. The common thread was development of theoretical models and methods capable of interpreting bonding and hence, structures of these species. A major part of this work presents joint experimental and theoretical studies of a large series of doped boron clusters. The dissertation introduces a new theoretical tool for interpretation of bonding of solid phase materials in chemically intuitive terms of localized and multi-center bonds. Understanding how interactions between atoms in sub-nano clusters and solid-state compounds determine their structures, physical properties, and reactivities is essential for rational design of new materials, catalysts, and molecular devices.

Checksum

bf0063a7703da5110d4068b4f9e34292

Included in

Chemistry Commons

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