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Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

O 92.6: Vortrag

Freitag, 5. April 2019, 11:45–12:00, H5

Adsorption site-selectivity in single-molecule junctions — •Enrique Montes and Hector Vazquez — Institute of Physics, Academy of Sciences of the Czech Republic, Cukrovarnicka 10, Prague, Czech Republic

Knowing the geometry of the metal-molecule interface is of paramount importance in single-molecule junctions as it strongly determines its electron transport properties. This is particularly true for thiol-based junctions, where conductance can change by orders of magnitude. In this work we present a series of density functional theory (DFT) conductance calculations. We demonstrate an adsorption site-selectivity technique by combining these calculations with surface enhanced Raman scattering and current-voltage characteristics [1]. We illustrate the impact of this technique on prototypical aminobenzenethiol (ABT) and benzenedithiol (BDT) molecules connected to Au electrodes. This methodology distinguishes multiple molecular adsorption sites, and uncovers the origin of conductance fluctuations, which had never been detected experimentally up to now. In the case of ABT and BDT single-molecule junctions, electrical conductance can vary by up to a factor 100, hampering the development of reproducible conductance signatures. This study unambiguously monitors changes in molecular adsorption geometry for the first time and demonstrates their significant role on junction conductance fluctuations.

[1] S. Kaneko, E. Montes, S. Suzuki, S. Fujii, T. Nishino, K. Tsukagoshi, K. Ikeda, H. Kano, H. Nakamura, H. Vázquez and M. Kiguchi, Adsorption site recognition in single molecule circuits (submitted).

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