|
Description:
|
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 . |