Date of Award:

5-2022

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

Yi Rao

Committee

David Farrelly

Committee

Xiaojun Qi

Abstract

The main objective of Chemistry as a science is an understanding of how and why certain atoms are bonded together and what effects these bonds cause. Modern computational chemistry offers a wide range of tools that greatly assist the exploration of vast chemical space replacing expensive trial-and-error experimental approaches. Computational chemistry may serve to characterize newly synthesized compounds and provide atomic scale insights inaccessible to experimentalists’ vision. Moreover, predictive power of computational chemistry may be used as a guidance for future experiments and for the rational design of new compounds with desired properties.

This dissertation demonstrates the capabilities of joint experimental and theoretical approaches in the characterization of atomic clusters. Bonding and stability analysis in such systems is crucial for understanding the relations between various atomic-scale changes and resulting alterations in chemical properties. This work also makes use of predictive power of modern theoretical methods to probe new chemical species with peculiar electronic properties. A common thread through the projects presented here has been a rationalization of size-and composition-dependent properties of chemical systems based on the analysis of their electronic structure. An essential part of this dissertation is the deciphering of electronic structure via chemical bonding analysis which helps explain various properties in a chemically intuitive manner.

Checksum

ccc429832ae6e4359c2189ed935097c0

Included in

Chemistry Commons

Share

COinS