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Please use this identifier to cite or link to this item: http://hdl.handle.net/2262/60227

Title: Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods
Author: SANVITO, STEFANO
RUNGGER, IVAN
Sponsor: 
Name Grant Number
07/IN.1/I945

Author's Homepage: http://people.tcd.ie/sanvitos
http://people.tcd.ie/runggei
Keywords: Physical chemistry
PHOTOCHROMIC REACTION
Issue Date: 2011
Citation: Anders Odell, Anna Delin, Borje Johansson, Kanchan Ulman and Shobhana Narasimhan, Ivan Rungger and Stefano Sanvito, Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods, Physical Review B - Condensed Matter and Materials Physics, 84, 16, 2011, 165402
Series/Report no.: Physical Review B - Condensed Matter and Materials Physics
84
16
Abstract: The influence of the electrode's Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of the two forms of dithienylethene attached either to Ag or to nonmagnetic Ni leads. The I-V curves of the Ag/dithienylethene/Ag device are found to be very similar to those reported previously for Au. In contrast, when Ni is used as the electrode material the zero-bias transmission coefficient is profoundly different as a result of the role played by the Ni d bands in the bonding between the molecule and the electrodes. Intriguingly, despite these differences the overall conducting properties depend little on the electrode material. We thus conclude that electron transport in dithienylethene is, for the cases studied, mainly governed by the intrinsic electronic structure of the molecule.
Description: PUBLISHED
URI: http://hdl.handle.net/2262/60227
Related links: http://dx.doi.org/10.1103/PhysRevB.84.165402
Appears in Collections:Physics (Scholarly Publications)

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