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Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 92: Electronic Structure Theory

O 92.5: Vortrag

Freitag, 5. April 2019, 11:30–11:45, H5

Electronic and conducting properties of single molecules with N-heterocyclic carbene terminationsEnrique Montes and •Hector Vazquez — Inst. of Physics, Academy of Sciences of the Czech Rep., CZ

N-heterocyclic carbenes (NHCs) have been recently shown to be a feasible alternative to thiol linker groups on Au due to their remarkable thermal and chemical stability. Here we demonstrate electron transport across single NHC-bonded single molecule circuits for the first time [1].

We investigate a series of NHC-terminated molecules by means of Density-Functional Theory and Non-Equilibrium Green's Functions, in collaboration with synthesis and experiments. We study the electronic structure and electron transport properties of a series of molecules of different length on Au electrodes. Molecules synthesized with the NHC group bonded to different metal precursors (Au, Ag, Cu) showed a modulation of conductance. Calculations reveal the effect of the NHC termination on the spectral properties of the junction [2,3] and establish the strong metal-molecule electronic coupling provided by the NHC unit.

[1] E.A. Doud, M.S. Inkpen, G. Lovat, E. Montes, D.W. Paley, M.L. Steigerwald, H. Vázquez, L. Venkataraman and X. Roy, JACS 140, 8944 (2018).

[2] G. Foti and H. Vázquez, Nanotechnology 27, 125702 (2016).

[3] G. Foti and H. Vázquez, J. Phys. Chem. C 121, 1082 (2017).

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