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Electrical transport through a mechanically gated molecular wire
C. Toher, R. Temirov, A. Greuling +5
A surface-adsorbed molecule is contacted with the tip of a scanning tunneling microscope (STM) at a pre-defined atom. On tip retraction, the molecule is peeled off the surface. Dur…
Dynamical bi-stability of single-molecule junctions: A combined experimental/theoretical study of PTCDA on Ag(111)
Thomas Brumme, Olga Neucheva, Cormac Toher +8
The dynamics of a molecular junction consisting of a PTCDA molecule between the tip of a scanning tunneling microscope and a Ag(111) surface have been investigated experimentally a…
Simulating STM transport in alkanes from first principles
C. Toher, S. Sanvito
Simulations of scanning tunneling microscopy measurements for molecules on surfaces are traditionally based on a perturbative approach, most typically employing the Tersoff-Hamann…
Effects of self-interaction corrections on the transport properties of phenyl-based molecular junctions
C. Toher, S. Sanvito
In transport calculations for molecular junctions based on density functional theory the choice of exchange and correlation functional may dramatically affect the results. In parti…
Efficient atomic self-interaction correction scheme for non-equilibrium quantum transport
C. Toher, S. Sanvito
Density functional theory calculations of electronic transport based on local exchange and correlation functionals contain self-interaction errors. These originate from the interac…
Self-interaction errors in density functional calculations of electronic transport
C. Toher, A. Filippetti, S. Sanvito +1
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calc…