An ab-initio analysis of bimetallic oligoaniline molecular junctions

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dc.contributor.advisor Seminario , Jorge en_US
dc.contributor.committeeMember Ford , David en_US
dc.creator Wang , Michael Wei -Lueng en_US
dc.date.accessioned 2007 -09 -17T19 :37 :51Z
dc.date.accessioned 2014 -02 -19T19 :28 :43Z
dc.date.available 2007 -09 -17T19 :37 :51Z
dc.date.available 2014 -02 -19T19 :28 :43Z
dc.date.created 2003 -05 en_US
dc.date.issued 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

Citation

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

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