An ab-initio analysis of bimetallic oligoaniline molecular junctions

Show simple item record

dc.contributor.advisor Seminario , Jorge en_US
dc.contributor.committeeMember Ford , David en_US
dc.creator Wang , Michael Wei -Lueng en_US 2007 -09 -17T19 :37 :51Z 2014 -02 -19T19 :28 :43Z 2007 -09 -17T19 :37 :51Z 2014 -02 -19T19 :28 :43Z 2003 -05 en_US 2007 -09 -17T19 :37 :51Z
dc.identifier.uri http : / /hdl .handle .net /1969 .1 /5914
dc.description.abstract 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 . en_US
dc.format.extent 5943217 bytes
dc.format.medium electronic en_US
dc.format.mimetype application /pdf
dc.language.iso en _US en_US
dc.publisher Texas A &M University en_US
dc.subject Ab Initio en_US
dc.title An ab -initio analysis of bimetallic oligoaniline molecular junctions en_US
dc.type Book en
dc.type.genre Electronic Thesis en_US
dc.type.material text en_US
dc.format.digitalOrigin born digital en_US


An ab-initio analysis of bimetallic oligoaniline molecular junctions. Available electronically from http : / /hdl .handle .net /1969 .1 /5914 .

Files in this item

Files Size Format View

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record

Search DSpace

Advanced Search