First-principles simulations of inelastic electron tunneling spectroscopy of molecular electronic devices
2005 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 5, no 8, 1551-1555 p.Article in journal (Refereed) Published
Inelastic electron tunneling spectroscopy (IETS) is a powerful experimental tool for studying the molecular and metal contact geometries in molecular electronic devices. A first-principles computational method based on the hybrid density functional theory is developed to simulate the IETS of realistic molecular electronic devices. The calculated spectra of a real device with an octanedithiolate embedded between two gold contacts are in excellent agreement with recent experimental results. Strong temperature dependence of the experimental IETS spectra is also reproduced. It is shown that the IETS is extremely sensitive to the intramolecular conformation and the molecule-metal contact geometry changes. With the help of theoretical calculations, it has finally become possible to fully understand and assign the complicated experimental IETS and, more importantly, provide the structural information of the molecular electronic devices.
Place, publisher, year, edition, pages
2005. Vol. 5, no 8, 1551-1555 p.
Computer simulation; Electron tunneling; Probability density function; Spectroscopy; Thermal effects; Inelastic electron tunneling spectroscopy (IETS); Intramolecular conformations; Molecular electronic devices; Structural information; article; chemical model; chemistry; computer simulation; electronics; equipment; evaluation; feasibility study; materials testing; methodology; scanning tunneling microscopy; spectroscopy; Computer Simulation; Electronics; Equipment Failure Analysis; Feasibility Studies; Materials Testing; Microscopy, Scanning Tunneling; Models, Chemical; Nanostructures; Spectrum Analysis
Biochemistry and Molecular Biology
IdentifiersURN: urn:nbn:se:kth:diva-6988DOI: 10.1021/nl050789hISI: 000231211300005ScopusID: 2-s2.0-24344435119OAI: oai:DiVA.org:kth-6988DiVA: diva2:11855
QC 20100730. Titeln ändrad från "First-principles simulations of inelastic electron tunneling spectroscopy of molecular junctions"2007-04-172007-04-172010-12-03Bibliographically approved