Title page for ETD etd-11122009-113851


Type of Document Dissertation
Author Bae, Gyun-Tack
Author's Email Address gbae1@tigers.lsu.edu
URN etd-11122009-113851
Title Computational Studies of the Properties of Copper Oxide Clusters and the Reactions of Phenol and Chlorinated Phenols with Copper Oxide Clusters
Degree Doctor of Philosophy (Ph.D.)
Department Chemistry
Advisory Committee
Advisor Name Title
Hall, Randall W. Committee Chair
Chen, Bin Committee Member
Dellinger, Barry Committee Member
Poliakoff, Erwin Committee Member
Valsaraj, Kalliat T. Dean's Representative
Keywords
  • density functional theory
  • copper oxide clusters
Date of Defense 2009-10-22
Availability restricted
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 Lwdin 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 Lwdin charge distributions.

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