A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices
2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 3, 034708-1-034708-10 p.Article in journal (Refereed) Published
A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)(8)S], and octanedithiolate [S(CH2)(8)S] bonded to gold electrodes, are in very good agreement with experimental measurements.
Place, publisher, year, edition, pages
2006. Vol. 124, no 3, 034708-1-034708-10 p.
Current voltage characteristics; Electrodes; Electron tunneling; Spectroscopic analysis; Gold electrodes; Molecular devices; Molecular electronics devices; Vibration motions; Quantum theory
Biochemistry and Molecular Biology
IdentifiersURN: urn:nbn:se:kth:diva-6982DOI: 10.1063/1.2159490ISI: 000234757400042ScopusID: 2-s2.0-31144451119OAI: oai:DiVA.org:kth-6982DiVA: diva2:11849
QC 201007302007-04-172007-04-172010-07-30Bibliographically approved