Berlin 2015 – scientific programme

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DS: Fachverband Dünne Schichten

DS 1: Organic Electronics and Photovoltaics

DS 1.12: Talk

Monday, March 16, 2015, 12:15–12:30, H 2032

Single molecule circuits with N-heterocyclic carbene linkers — •Hector Vazquez — Inst. of Physics, Academy of Sciences of the Czech Rep., CZ

In single molecule circuits, where an electrical current flows through a molecule, conducting molecules often have terminal linker groups which bind to the metallic electrodes [1]. These chemical link groups strongly influence the conducting properties, often acting as bottlenecks for electron transmission and result in low-transmission resonances localized at the interface. Therefore, identifying adequate chemical linker groups is essential for achieving ideal mechanical and conducting properties in molecular circuits.

Recently, SAMs of N-heterocyclic carbenes on gold were shown to have very high thermal and oxidative stability [2], making N-heterocyclic carbenes potentially very useful linkers for single molecule transport. In this talk, I will present results from first-principles simulations based on DFT-NEGF for the electronic and conducting properties of carbene-terminated molecules. I will show results for the adsorption properties of N-heterocyclic carbenes on gold. I will also present transmission calculations of carbene-terminated molecules and discuss these results in the context of other metal-molecule links with Au-C bonds [3].

[1] F. Schwarz and E. Loertscher, J. Phys. Condens. Matter 26 474201 (2014).

[2] C.M. Crudden et al., Nature Chemistry 6 409 (2014).

[3] W. Chen et al., J. Am. Chem. Soc. 133 17160 (2011).