| dc.contributor |
Seminario , Jorge |
|
| dc.creator |
Wang , Michael Wei -Lueng |
|
| dc.date |
2007 -09 -17T19 :37 :51Z |
|
| dc.date |
2007 -09 -17T19 :37 :51Z |
|
| dc.date |
2003 -05 |
|
| dc.date |
2007 -09 -17T19 :37 :51Z |
|
| dc.date.accessioned |
2013 -03 -12T17 :46 :52Z |
|
| dc.date.available |
2013 -03 -12T17 :46 :52Z |
|
| dc.date.issued |
2013 -03 -12 |
|
| dc.identifier |
http : / /hdl .handle .net /1969 .1 /5914 |
|
| dc.identifier.uri |
http : / /hdl .handle .net /1969 .1 /5914 |
|
| dc.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 . |
|
| dc.format |
5943217 bytes |
|
| dc.format |
electronic |
|
| dc.format |
application /pdf |
|
| dc.format |
born digital |
|
| dc.language |
en _US |
|
| dc.publisher |
Texas A &M University |
|
| dc.subject |
Ab Initio |
|
| dc.subject |
Oligoaniline |
|
| dc.subject |
Moletronics |
|
| dc.subject |
Molecular Junctions |
|
| dc.title |
An ab -initio analysis of bimetallic oligoaniline molecular junctions |
|
| dc.type |
Book |
|
| dc.type |
Thesis |
|
| dc.type |
Electronic Thesis |
|
| dc.type |
text |
|