scholarly journals Crossover in the inelastic electron tunneling spectra of conjugated molecules with direct Au–C links

2019 ◽  
Vol 21 (3) ◽  
pp. 1564-1571
Author(s):  
Enrique Montes ◽  
Giuseppe Foti ◽  
Héctor Vázquez
Keyword(s):  
First Principles ◽  
Electron Tunneling ◽  
Tunneling Spectroscopy ◽  
Inelastic Electron ◽  
Vibrational Modes ◽  
Metal Electrodes ◽  
Conjugated Molecules ◽  
Inelastic Electron Tunneling Spectroscopy ◽  
Inelastic Electron Tunneling ◽  
Electron Tunneling Spectroscopy

We use inelastic electron tunneling spectroscopy (IETS) first-principles simulations to identify and characterize the different vibrational modes of single conjugated molecules bonded to Au metal electrodes.

The Orientation Effect on Inelastic Electron Tunneling Spectroscopy in Octanethiolate Molecular Junctions

2013 ◽  
Vol 634-638 ◽  
pp. 29-32
Author(s):  
Jian Cai Leng ◽  
Hong Ma ◽  
Yong Ma
Keyword(s):  
Electron Tunneling ◽  
Tunneling Current ◽  
Tunneling Spectroscopy ◽  
Molecular Junctions ◽  
Computational Method ◽  
Inelastic Electron ◽  
Vibrational Modes ◽  
Inelastic Electron Tunneling Spectroscopy ◽  
Inelastic Electron Tunneling ◽  
Electron Tunneling Spectroscopy

A first-principles computational method is developed to study the inelastic electron tunneling spectroscopy (IETS) of octanethiolate molecular junctions with different orientation of the molecule adsorbed on the Au(111) surface. We have demonstrated that IETS is very sensitive to the orientation of the molecule. The computational results demonstrate that the IETS has certain selection rule for vibrational modes, where the modes with the same direction as the tunneling current have greatest contribution to the IETS.

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