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Document type:
Zeitschriftenaufsatz 
Author(s):
Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.; Reimers, J.R.; Hush, N.S. 
Title:
Understanding the Inelastic Electron-Tunneling Spectra of Alkanedithiols on Gold 
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 s...    »
 
Keywords:
GoldElectrodesBinding sitesGreen's function methodsInfrared spectra 
Journal title:
J. Chem. Phys. 124, 094704 (2006) 
Year:
2006 
Year / month:
2006-03 
Quarter:
1. Quartal 
Month:
Mar 
Language:
en 
Fulltext / DOI:
Publisher:
AIP Publishing 
Occurrences: