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SYES: Symposium Frontiers of Electronic Structure Theory: Focus on Topology and Transport

SYES 5: Frontiers of Electronic Structure Theory: Focus on Topology and Transport III

SYES 5.8: Vortrag

Mittwoch, 9. März 2016, 17:15–17:30, H24

Revealing the intra-molecular origin of inelastic electron tunneling signal by means of first-principles calculations — •Giuseppe Foti and Hector Vazquez — Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, Prague, Czech Republic

We explore the intra-molecular contributions to the peaks in the Inelastic Electron Tunneling Spectrum (IETS) of a benzene-based molecular junction by means of DFT-NEGF simulations [1,2]. These contributions are calculated from the bracket of the left- and right- transmission channels with the e-ph coupling matrix by grouping the products into one- and two-atom terms. This combines the geometrical information of the vibrational modes with the electronic properties of the scattering states. Our calculations show how the partial contributions of each atom and bond in the molecule combine to give the total inelastic signal. We find that, for most of the high intensity peaks, these terms sum up constructively while dark modes result from cancellations. We also investigate the relation between the symmetry of the vibrational modes and the cancellation pattern of the different contributions. This analysis enables a real space representation of the intra-molecular contributions associated to each vibrational mode and allows a complete mapping and characterization of the origin of the IETS peaks.

[1] J. M. Soler et al. J. Phys.: Condens. Matter 14, 2745 (2002)

[2] T. Frederiksen et al. Phys. Rev. B 75, 205413 (2007)