Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 46, Pages 24393-24412Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp3044225
Keywords
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Funding
- FOM Foundation
- EU
- National Computing Facilities Foundation
- Netherlands Organization for Scientific Research, NWO
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We present a novel implementation of the first-principles approach to molecular charge transport using the nonequilibrium 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.
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