Electronic transport properties of single molecular junctions based on five-membered heteraromatic molecules
2003 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 369, no 04-mar, 299-304 p.Article in journal (Refereed) Published
The electronic transport properties of molecular junctions constructed by the five-membered heteraromatic molecules -thiophene-1,4-dithiol, pyrrole-1,4-dithiol and furan-1,4-dithiol-in contact with gold electrodes have been calculated by applying the elastic scattering Green's function theory approach in combination with the hybrid density-functional theory without using any fitting parameters. It shows that the molecule with thiophene has similar conductivity as that with benzene-1,4-dithiol. The ordering of the five-membered heteraromatic molecules in terms of conductivity is thiophene > pyrrole > furan.
Place, publisher, year, edition, pages
2003. Vol. 369, no 04-mar, 299-304 p.
current-voltage characteristics, carbon nanotube, wires, conductance, formalism, device
IdentifiersURN: urn:nbn:se:kth:diva-22236DOI: 10.1016/s0009-2614(02)02018-3ISI: 000180921200008OAI: oai:DiVA.org:kth-22236DiVA: diva2:340934
QC 201005252010-08-102010-08-10Bibliographically approved