The electron transport characteristics of Oligoaniline molecular junctions
terminated with thiol-ends are analyzed with the density functional theory and the
Green's function approach. The molecular junction consists of an Oligoaniline molecule
attached to metal electrodes at each end. By applying an electric field, the molecule
conducts a current that depends on either the molecular conformation or the ionization
state. Ab initio optimization methods are performed on various Oligoaniline systems to
analyze how different conformational changes are associated with different
conductivities. The density functional theory and Green's function are used to calculate
the density of states, transmission probability functions, and current-voltage calculations
for each Oligoaniline system to complement the results from the molecular analysis. An
inelastic tunneling spectrum analysis is also performed through frequency calculations to
examine the different characteristics of each conducting state. Molecular orbits of each
conformation was used to investigate further the relation between structure and electrical
properties of the molecular junction. The combined results from the different
calculations provided insight into the possible mechanisms for electron transfer
throughout the junction.
| Identifer | oai:union.ndltd.org:tamu.edu/oai:repository.tamu.edu:1969.1/5914 |
| Date | 17 September 2007 |
| Creators | Wang, Michael Wei-Lueng |
| Contributors | Seminario, Jorge |
| Publisher | Texas A&M University |
| Source Sets | Texas A and M University |
| Language | en_US |
| Detected Language | English |
| Type | Book, Thesis, Electronic Thesis, text |
| Format | 5943217 bytes, electronic, application/pdf, born digital |
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