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

• can be bound directly to gold electrodes without the use of anchoring groups [51]. The transport mechanism in (short) saturated molecular wires is coherent tunneling through molecular orbitals with energy far from the Fermi energy. The trend of conductance versus chain length (n) thus follows an

Charge transport in a zinc–porphyrin single-molecule junction

• Mickael L. Perrin,
• Christian A. Martin,
• Ferry Prins,
• Ahson J. Shaikh,
• Rienk Eelkema,
• Jan H. van Esch,
• Jan M. van Ruitenbeek,
• Herre S. J. van der Zant and
• Diana Dulić

Beilstein J. Nanotechnol. 2011, 2, 714–719, doi:10.3762/bjnano.2.77

• displacement. Such low-bias transport measurements have been extensively used to study the dependence of the molecular conductance on the length [1][2], conformation [3][4] and anchoring groups [5][6] of rod-like molecules. However, as the bias range is very limited, the main contribution to the current is off

• molecule are used as anchoring groups. After deposition, the junctions are broken in vacuum at room temperature. The aforementioned stability of the electrodes allows us to characterize charge transport through ZnTPPdT–Pyr by performing two types of experiments. First, we measure at room temperature the