Effects of chemical and physical modifications on the electronic transport properties of molecular junctions
2002 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 117, no 22, 10283-10290 p.Article in journal (Refereed) Published
We have shown an accurate theoretical description for electronic transport properties of molecular junctions. By applying the elastic scattering Green's function theory approach in combination with the frontier molecular orbital theory for describing the surface-molecule coupling and the hybrid density-functional theory for geometrical and electronic structures calculations, reliable predictions are obtained about the chemical and physical modifications on the current-voltage characteristics of molecular junctions, due to molecular geometrical relaxation, the choice of terminal atoms, the effect of donor/acceptor substitutions, as well as their thermal rotations.
Place, publisher, year, edition, pages
2002. Vol. 117, no 22, 10283-10290 p.
negative differential resistance, current-voltage characteristics, carbon nanotube, wires, conductance, formalism, device
IdentifiersURN: urn:nbn:se:kth:diva-22061DOI: 10.1063/1.1518962ISI: 000179340600038OAI: oai:DiVA.org:kth-22061DiVA: diva2:340759
QC 201005252010-08-102010-08-10Bibliographically approved