Regensburg 2016 – scientific programme
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DS: Fachverband Dünne Schichten
DS 41: Transport: Molecular Electronics and Photonics I
(Joint session of CPP, DS, HL, MA, O and TT, organized by TT)
DS 41.8: Talk
Thursday, March 10, 2016, 11:30–11:45, H23
Electron transport through C20 molecular junction — •Shigeru Tsukamoto and Stefan Blügel — PGI-1/IAS-1, Forschungszentrum Jülich and JARA, Jülich, Germany
We present electron transport properties of C20 molecular junctions, which are evaluated within the framework of the density functional theory. The C20 molecular junctions employed in this work are composed of a pair of Al bulk electrodes and a single C20 molecule, which is known as the smallest fullerene molecule. The scattering wave functions of the molecular junctions are calculated by solving the Kohn-Sham equation by means of the over-bridging boundary matching method, which is based on the real-space finite-difference formalism. The transmission properties are extracted from the scattering wave functions and the electron transmissions are evaluated by the Landauer-Büttiker formula. The electron transmissions and the scattering wave functions are further analyzed by using the eigenchannel decomposition technique. As the result of the eigenchannel analysis, although the total transmission value is ∼3.0G0 at around the Fermi level, more than five transmission channels are found to contribute to the electron transport, and none of the eigenchannels are opened to 100%. From the spatial distributions of the eigenchannels, we can see that the HOMO states of C20 molecule, which are three-fold degenerated and occupied to one-third, mainly contribute to the transport. In addition, the LUMO state is also found to contribute as one of the eigenchannels at around the Fermi level. In the talk, we will present electron transport calculations with different molecular orientations.