Date of Award

11-2006

Document Type

Dissertation

Degree Name

Doctor of Philosophy (PhD)

Legacy Department

Chemistry

Advisor

Stuart, Steven

Abstract

Carbon-based materials are an exciting component of materials science. The understanding of interactions at the atomic level provide useful information for creating materials with specific properties. This dissertation examines three hydrocarbon systems: amorphous carbon (with and without hydrogenation), hydrogen adsorption in carbon nanotubes, and reconstructions of the diamond surface.
A melting/quenching procedure is used to produce amorphous carbon films at 2.0, 2.6, and 3.0 g/cm3. The sp3 fraction at each density is calculated and found to be qualitatively similar to experimental data at low densities. The inclusion of hydrogen in the amorphous film causes the sp3 fraction to increase, agreeing with experimental findings.
The simulation of hydrogen adosorption on single-walled nanotube bundles is performed. A distance-dependent adsorption energy equation is developed, and the adsorption energy of hydrogen in a finite bundle of nanotubes is examined. The strength of adsorption is shown to be dependent on the bundle composition.
The surface reconstruction of the {111} diamond surface is examined to determine if proposed surface reconstruction is a valid intermediate structure found between the (2x1) and (1x1) diamond surface.

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