1. DFT-Based Molecular Transport Implementation in ADF/BAND
- Author
-
C. J. O. Verzijl and J. M. Thijssen
- Subjects
Chemical Physics (physics.chem-ph) ,Condensed Matter - Materials Science ,Materials science ,Molecular charge ,Materials Science (cond-mat.mtrl-sci) ,FOS: Physical sciences ,Surfaces, Coatings and Films ,Electronic, Optical and Magnetic Materials ,Computational physics ,Molecular wire ,Formalism (philosophy of mathematics) ,General Energy ,Proof of concept ,Physics - Chemical Physics ,Molecular Transport ,Periodic boundary conditions ,Physical and Theoretical Chemistry - Abstract
We present a novel implementation of the first-principles approach to molecular charge transport using the non-equilibrium Green's function formalism in combination with the ADF/BAND periodic band-structure DFT code, together with results for several example systems. As a proof of concept, we first discuss transport calculations on 1D chains of Li and Al atoms. We then present a detailed study of BDT and archetypal molecular wires from the OPE-family, sandwiched between 3D Au contacts, comparing well with results from the literature. Our implementation further allows us to make a comparison of 3D contacts with and without periodic boundary conditions, the latter being particularly useful for modeling the needle-shaped contacts used in break-junction experiments.
- Published
- 2012