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

• structure of the molecule as well as the detailed atomic structure of the metal–molecule contact. Variations in the contact geometry beyond experimental control lead to an undesired spread in the measured conductance properties. For the most commonly used anchoring group, –thiol, these effects are rather

• 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

An MCBJ case study: The influence of π-conjugation on the single-molecule conductance at a solid/liquid interface

• Wenjing Hong,
• Hennie Valkenier,
• Gábor Mészáros,
• David Zsolt Manrique,
• Artem Mishchenko,
• Alexander Putz,
• Pavel Moreno García,
• Colin J. Lambert,
• Jan C. Hummelen and
• Thomas Wandlowski

Beilstein J. Nanotechnol. 2011, 2, 699–713, doi:10.3762/bjnano.2.76

• molecular conformation [13][16] and as well as of the anchoring group and of the contacting leads [17][18] was studied to develop correlations between charge-transport characteristics and molecular structure. Furthermore, π-conjugation plays an essential role in charge transport through single molecular

Novel acridone-modified MCM-41 type silica: Synthesis, characterization and fluorescence tuning

• Maximilian Hemgesberg,
• Gunder Dörr,
• Yvonne Schmitt,
• Andreas Seifert,
• Zhou Zhou,
• Robin Klupp Taylor,
• Sarah Bay,
• Stefan Ernst,
• Markus Gerhards,
• Thomas J. J. Müller and
• Werner R. Thiel

Beilstein J. Nanotechnol. 2011, 2, 284–292, doi:10.3762/bjnano.2.33

• can be ascribed to the RalkylSi(OMe)(OSi)2 unit resulting from the partially incomplete incorporation of the precursor’s anchoring group into the framework [20]. When studying the fluorescence properties of the materials obtained before and after the post-sol–gel modification, an instantaneous shift

Ultrafine metallic Fe nanoparticles: synthesis, structure and magnetism

• Olivier Margeat,
• Marc Respaud,
• Catherine Amiens,
• Pierre Lecante and
• Bruno Chaudret

Beilstein J. Nanotechnol. 2010, 1, 108–118, doi:10.3762/bjnano.1.13

• than 300 atoms (≤2 nm) [2]. This confirms that the synthesis using metal–organic precursors and an organic polymer as a matrix allows the growth of clusters with narrow size distributions and magnetic properties similar to those of free clusters, since the number of anchoring sites of the polymer on