An ab-initio analysis of bimetallic oligoaniline molecular junctions

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Title: An ab-initio analysis of bimetallic oligoaniline molecular junctions
Author: Wang, Michael Wei-Lueng
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 .
URI: http : / /hdl .handle .net /1969 .1 /5914
Date: 2007-09-17

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

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