Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold

The Journal of Chemical Physics
Gemma C SolomonNoel S Hush

Abstract

We present results for a simulated inelastic electron-tunneling spectra (IETS) from calculations using the "gDFTB" code. The geometric and electronic structure is obtained from calculations using a local-basis density-functional scheme, and a nonequilibrium Green's function formalism is employed to deal with the transport aspects of the problem. The calculated spectrum of octanedithiol on gold(111) shows good agreement with experimental results and suggests further details in the assignment of such spectra. We show that some low-energy peaks, unassigned in the experimental spectrum, occur in a region where a number of molecular modes are predicted to be active, suggesting that these modes are the cause of the peaks rather than a matrix signal, as previously postulated. The simulations also reveal the qualitative nature of the processes dominating IETS. It is highly sensitive only to the vibrational motions that occur in the regions of the molecule where there is electron density in the low-voltage conduction channel. This result is illustrated with an examination of the predicted variation of IETS with binding site and alkane chain length.

References

Sep 27, 2000·Physical Review Letters·N Lorente, M Persson
Oct 6, 2000·Physical Review Letters·N Mingo, K Makoshi
Apr 6, 2001·Physical Review Letters·N LorenteW Ho
Jun 20, 1996·Chemical Reviews·Abraham Ulman
Jan 7, 2005·The Journal of Chemical Physics·Michael GalperinAbraham Nitzan
Apr 14, 2005·Nano Letters·Yu-Chang ChenMassimiliano Di Ventra
May 21, 2005·Physical Review Letters·M GrobisH Shinohara
Jul 21, 2006·The Journal of Physical Chemistry. B·Michael GalperinDuncan R Stewart
Nov 18, 1994·Science·P FenterP Eisenberger

❮ Previous
Next ❯

Citations

Jun 24, 2011·Physical Chemistry Chemical Physics : PCCP·Jeppe FockHerre van der Zant
Jan 12, 2010·The Journal of Chemical Physics·Ryan Jorn, Tamar Seideman
Dec 15, 2006·The Journal of Chemical Physics·Alessandro Troisi, Mark A Ratner
Nov 23, 2006·The Journal of Chemical Physics·Gemma C SolomonNoel S Hush
Feb 20, 2008·The Journal of Chemical Physics·Mathias Kula, Yi Luo
Aug 30, 2007·Proceedings of the National Academy of Sciences of the United States of America·Alessandro TroisiJames G Kushmerick
Oct 3, 2014·The Journal of Chemical Physics·Jacob LykkeboGemma C Solomon
Mar 2, 2016·Proceedings of the National Academy of Sciences of the United States of America·Jeffrey R ReimersNoel S Hush
Mar 24, 2016·The Journal of Chemical Physics·Jacob LykkeboGemma C Solomon
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Carlos J VillagómezXavier Bouju
Dec 17, 2017·The Journal of Chemical Physics·Vincent F Kershaw, Daniel S Kosov
Jun 20, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jérôme CunyMathias Rapacioli
May 12, 2007·Physical Chemistry Chemical Physics : PCCP·Alessandro Troisi, Mark A Ratner
Jul 26, 2008·Nature Nanotechnology·Zhifeng HuangNongjian Tao
Sep 3, 2008·Chemical Society Reviews·Pekka Pyykkö
Oct 17, 2006·Nature Materials·David P LongRanganathan Shashidhar
Mar 8, 2012·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Conrard Giresse Tetsassi FeugmoVincent Liégeois
Mar 18, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Narjes GorjizadehYoshiyuki Kawazoe
Sep 17, 2008·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Alessandro Troisi
Aug 7, 2007·Physical Review Letters·Lam H YuJames G Kushmerick
Dec 17, 2009·The Journal of Physical Chemistry. a·Russell Whitesides, Michael Frenklach
Aug 10, 2006·Nano Letters·Alessandro Troisi, Mark A Ratner
Nov 14, 2007·Journal of the American Chemical Society·David P Long, Alessandro Troisi
Aug 12, 2010·Nano Letters·Norio OkabayashiTadahiro Komeda
May 8, 2015·Chemical Reviews·Robert M Metzger
Sep 22, 2011·ACS Nano·Joshua HihathNongjian Tao
May 29, 2007·The Journal of Physical Chemistry. a·Jeffrey R ReimersAlessandro Pecchia
Dec 8, 2006·The Journal of Physical Chemistry. a·Liuming Yan
Nov 9, 2006·Nano Letters·Gemma C SolomonNoel S Hush

❮ Previous
Next ❯

Related Feeds

Cardiac Conduction System

The cardiac conduction system is a specialized tract of myocardial cells responsible for maintaining normal cardiac rhythm. Discover the latest research on the cardiac conduction system here.