| Autor: |
Verzijl, C. J. O., Thijssen, J. M. |
| Rok vydání: |
2014 |
| Předmět: |
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| Zdroj: |
J. Phys. Chem. C, 2012, 116 (46), pp 24393-24412 |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1021/jp3044225 |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
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