Date of Award:
5-2015
Document Type:
Dissertation
Degree Name:
Doctor of Philosophy (PhD)
Department:
Chemistry and Biochemistry
Committee Chair(s)
Alexander I. Boldyrev
Committee
Alexander I. Boldyrev
Committee
Steve Scheiner
Committee
Stephen Bialkowski
Committee
David Farrelly
Committee
T. C. Shen
Abstract
The prediction of structure at the atomic level is one of the most fundamental challenges in materials science. Indeed, the structure is arguably the most important piece of information about a material, as it determines pretty much all properties of a material. Knowing the structure, one can analyze a large number of properties of a material, even before it is synthesized – the crucial importance of structure prediction for computational molecular design. This dissertation describes the technique of reliable theoretical predictions and presents the results on the successfully predicted unusual clusters, nanoparticles and solid state materials. The major part of this work also demonstrates how understanding of the electronic structure and chemical bonding in studied systems could aid in the rational design of novel materials with tailored properties.
Checksum
60ccbde08e9a4464f2618fc420682595
Recommended Citation
Ivanov, Alexander S., "Computational Prediction and Rational Design of Novel Clusters, Nanoparticles, and Solid State Materials" (2015). All Graduate Theses and Dissertations, Spring 1920 to Summer 2023. 4465.
https://digitalcommons.usu.edu/etd/4465
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