[Zurück]

ö. Sengül, A. Valli, R. Stadler:
"Destructive Quantum Interference in Graphene-like Single Molecule Junctions";
Poster: Graphene 2020, Grenoble; 19.10.2020 - 23.10.2020.

Destructive quantum interference (DQI) has been a source of interest as a new paradigm for molecular
electronics with low power consumption advantage, and the electron conductance is widely dependent
on the occurrence or absence of DQI effects. We perform non-equilibrium Green's function calculations
within the framework of density funcitonal theory, and consider different configurations of pyrene moiety
as single-molecule bridges between Au and graphene electrodes with different topological properties.
Thiol and acetylene anchor groups with linkers at either meta- or para- positions are studied to assess
the strucure-function relationship of molecular juncitons with different connectivities to probe electronic
transport features and DQI effects. The analysis of charge transfer and frontier molecular orbitals
allows to gain further insight into the nature of the transport mechanisms and the shape of the
transmission function.