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Dokumenttyp:
Zeitschriftenaufsatz 
Autor(en):
Solomon, G.C.; Gagliardi, A.; Pecchia, A.; Frauenheim, T.; Di Carlo, A.; Reimers, J.R.; Hush, N.S. 
Titel:
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...    »
 
Stichworte:
GoldElectrodesBinding sitesGreen's function methodsInfrared spectra 
Zeitschriftentitel:
J. Chem. Phys. 124, 094704 (2006) 
Jahr:
2006 
Jahr / Monat:
2006-03 
Quartal:
1. Quartal 
Monat:
Mar 
Sprache:
en 
Verlag / Institution:
AIP Publishing 
Vorkommen: