Abstract
A method to predict inelastic electron tunneling (IET) spectra is proposed. Standard quantum chemical techniques are adapted to compute the Green's function derivatives with respect to the normal vibrational coordinates, used to calculate the intensities of the IET peak for each vibration. The agreement between the computed spectra and the experimental measurements presented by Kushmerick [Nano Lett. 4, 639 (2004)] is very good, and helps in understanding the electron-vibration coupling in these systems.
| Original language | English |
|---|---|
| Article number | 033408 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 72 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Jul 15 2005 |
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ASJC Scopus subject areas
- Condensed Matter Physics
Cite this
Modeling the inelastic electron tunneling spectra of molecular wire junctions. / Troisi, Alessandro; Ratner, Mark A.
In: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, No. 3, 033408, 15.07.2005.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Modeling the inelastic electron tunneling spectra of molecular wire junctions
AU - Troisi, Alessandro
AU - Ratner, Mark A
PY - 2005/7/15
Y1 - 2005/7/15
N2 - A method to predict inelastic electron tunneling (IET) spectra is proposed. Standard quantum chemical techniques are adapted to compute the Green's function derivatives with respect to the normal vibrational coordinates, used to calculate the intensities of the IET peak for each vibration. The agreement between the computed spectra and the experimental measurements presented by Kushmerick [Nano Lett. 4, 639 (2004)] is very good, and helps in understanding the electron-vibration coupling in these systems.
AB - A method to predict inelastic electron tunneling (IET) spectra is proposed. Standard quantum chemical techniques are adapted to compute the Green's function derivatives with respect to the normal vibrational coordinates, used to calculate the intensities of the IET peak for each vibration. The agreement between the computed spectra and the experimental measurements presented by Kushmerick [Nano Lett. 4, 639 (2004)] is very good, and helps in understanding the electron-vibration coupling in these systems.
UR - http://www.scopus.com/inward/record.url?scp=33749158841&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=33749158841&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.72.033408
DO - 10.1103/PhysRevB.72.033408
M3 - Article
AN - SCOPUS:33749158841
VL - 72
JO - Physical Review B-Condensed Matter
JF - Physical Review B-Condensed Matter
SN - 1098-0121
IS - 3
M1 - 033408
ER -