Invariance of molecular charge transport upon changes of extended molecule size and several related issues

• Ioan Bâldea

Beilstein J. Nanotechnol. 2016, 7, 418–431, doi:10.3762/bjnano.7.37

• particularly true in (chemisorption) cases where the anchoring groups form covalent bonds to the electrodes. Within current approaches to molecular charge transport, mostly based on nonequilibrium Keldysh Green’s functions (NEGF) combined with density functional theory (DFT), the molecular device is

The influence of molecular mobility on the properties of networks of gold nanoparticles and organic ligands

• Edwin J. Devid,
• Paulo N. Martinho,
• M. Venkata Kamalakar,
• Úna Prendergast,
• Christian Kübel,
• Tibebe Lemma,
• Jean-François Dayen,
• Tia. E. Keyes,
• Bernard Doudin,
• Mario Ruben and
• Sense Jan van der Molen

Beilstein J. Nanotechnol. 2014, 5, 1664–1674, doi:10.3762/bjnano.5.177

• that dynamic changes in the molecular layers effectively lower the molecular tunnel barrier for BPP-based arrays at higher temperatures. Keywords: aromatic capping ligands; gold nanoparticles; molecular charge transport; self-assembly; surface enhanced Raman spectroscopy; Introduction Inspired by

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

• approximation to study the role of exchange–correlation effects for the energy-level alignment and electron transport in short alkane chains coupled to gold electrodes through amine linker groups. The gold/alkane junction is a benchmark system for molecular charge transport and has been exhaustively

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

• , allows control of the separation between two electrodes with extremely high stability and precision [52], which attracted great interest with respect to its application in molecular charge-transport studies [40][41][42][43][44][45]. In the present paper we explore the influence of π-conjugation on the