Berlin 2018 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 74: Molecular Electronics and Photonics

TT 74.7: Talk

Wednesday, March 14, 2018, 17:45–18:00, H 3005

Quantum Transport Properties of Silane Molecular Wires — •María Camarasa-Gómez¹, Haixing Li², Timothy A. Su², Daniel Hernangómez-Pérez¹, Latha Venkataraman², and Ferdinand Evers¹ — ¹Institute of Theoretical Physics, University of Regensburg, D-93040 Regensburg (Germany) — ²Department of Applied Physics and Chemistry, Columbia University, New York, NY 10027 (USA)

In single-molecule junction experiments the conduction of silane wires attached to Au and Ag electrodes has been measured for thiol- and amine-based anchoring groups [1]. The experimental results show that amine-terminated molecules present lower conductance when attached to Ag than Au. The result is in agreement with expectations based on the trends in the metal work function. Surprisingly, the trend is reversed with thiol-linkers.

We present a theoretical analysis employing transport calculations based on the density functional theory that explains this result. Our study shows how the chemical nature of the bonds between anchor groups and metal electrodes can influence the conductance trends. We conclude that the influence of anchor groups can be large and sometimes even dominating over a work function related level mismatch.
H. Li, T. A. Su, M. Camarasa-Gómez et. al., Angew. Chem. Int. Ed. 56, 14145 (2017)