Identifier
etd-11122009-113851
Degree
Doctor of Philosophy (PhD)
Department
Chemistry
Document Type
Dissertation
Abstract
We used ab initio simulations and calculations to study the structures and stabilities of copper oxide clusters, CunOn (n=1-8) and CuOn (n=1-6). The lowest energy structures of neutral and charged copper oxide clusters were determined using primarily the B3LYP/LANL2DZ model chemistry. In CunOn clusters with n=1-8, a transition from planar to nonplanar geometries occurs at n=4. In CuOn clusters with n=1-6, all geometries of neutral, positively, and negatively charged clusters are planar or near planar structures. Selected electronic properties, including binding energies, ionization energies, and electronic affinities, were calculated and examined as a function of n. Stabilities were examined by calculating fragmentation channels and Löwdin charge distributions. We have also analyzed the reactions of neutral copper oxide clusters (CunOn with n=1-8) and organic compounds (phenol, ortho-chlorophenol, and para-chlorophenol) using DFT calculations of geometries, thermodynamic properties, reaction pathways, adsorption energies, and Löwdin charge distributions.
Date
2009
Document Availability at the Time of Submission
Student has submitted appropriate documentation to restrict access to LSU for 365 days after which the document will be released for worldwide access.
Recommended Citation
Bae, Gyun-Tack, "Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters" (2009). LSU Doctoral Dissertations. 260.
https://repository.lsu.edu/gradschool_dissertations/260
Committee Chair
Hall, Randall W.
DOI
10.31390/gradschool_dissertations.260