Computational studies of the properties of copper oxide clusters and the reactions of phenol and chlorinated phenols with copper oxide clusters

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.

Name thesis:degree_name

Doctor of Philosophy (PhD)

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Chemistry

Grantor

Chemistry

Year dc:date.available

2009

Author dc:creator

• Bae, Gyun-Tack

• density functional theory
• copper oxide clusters

Statement dc:rights

• restricted
• Student has submitted appropriate documentation to restrict access to LSU for 365 days after which the document will be released for worldwide access.

Identifier

etd-11122009-113851
https://repository.lsu.edu/gradschool_dissertations/260

OAI identifier oai:identifier

oai:repository.lsu.edu:gradschool_dissertations-1259