Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

• Mikkel Strange and
• Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

• the molecule while preserving a consistent description of all metal atoms at the DFT level. We have verified that the calculations are converged with respect to the size of the extended molecules, see [24] for more details. The basis functions on the Au tip atoms extend a fair distance into the Au

Transport through molecular junctions

• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2011, 2, 691–692, doi:10.3762/bjnano.2.74

• in nanotechnology. Several groups have recently demonstrated, for a limited set of molecules, clear single-molecule characteristics and fair agreement with computations. Now that attaching leads to individual molecules has been demonstrated we naturally enter into the next exciting phase of the

Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• experimental evidence yet with respect to the presence of these adsorbates on the Pd layer. Hence it is fair to say that the reason for the strong downshift of the Pd DOS in the Au/Mpy/Pd junction is still unclear. The electrochemical metalization of the SAMs occurs in the presence of an aqueous electrolyte

• of the Au(111) substrate. However, it is fair to say that the Pd–Pd distance in the real system is not known, because in the scanning tunneling microscopy (STM) measurements the lateral distances could not be exactly calibrated [8]. It might well be that the Pd layer is not commensurate with the Au