Rigid multipodal platforms for metal surfaces

• Michal Valášek,
• Marcin Lindner and
• Marcel Mayor

Beilstein J. Nanotechnol. 2016, 7, 374–405, doi:10.3762/bjnano.7.34

• energy alignment determined by the position of the frontier molecular orbitals to the Fermi level of gold at the molecular interface and to the molecular tip–molecule–gold junction asymmetry. Based on these results, it was suggested that at a positive tunneling bias, a photo-excited hot electron from the

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

• Tonatiuh Rangel,
• Gian-Marco Rignanese and
• Valerio Olevano

Beilstein J. Nanotechnol. 2015, 6, 1247–1259, doi:10.3762/bjnano.6.128

• the method to identify the MOs, and (3) the dependence on the interpreting approach. Hence the PDOS analysis of is affected by some ambiguity. Benzene-dithiol BDT molecular orbitals We now consider a more complex case: the benzene-dithiol (BDT)–gold junction. Experimental and theoretical works

• concluded that the BDT–gold junction can be stable in several different atomic structures/geometries [16][47][48][49][50][51]. To account for different hybridizations and bonding motifs, three geometries are studied here: the sulfur atom of the benzene-dithiol molecule can adsorb onto an extra gold adatom

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

• results cannot be mimicked by DFT calculations employing a simple scissors operator. Keywords: alkanes; density functional theory; electron transport; gold junction; GW; Introduction The conductance of a molecule sandwiched between metallic electrodes is sensitive to the chemical and electronic

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

• ), which leads to the most probable conductance value of 10−4.5 G0 for a single gold|AC|gold junction. Further pulling causes an elongation of the Au–thiol bond until the junction breaks. The low-conductance feature is attributed to the formation of molecular stacks after breaking of the gold leads [44][62

• molecules attached to two adjacent gold leads [44][62]. We also note that the high conductance value of a gold|AC|gold junction follows the trend ln G = ln A – β·L, with L as molecular length, A = 10,819.6 nS and β = 3.4 nm−1 as experimentally observed for the length dependence of a family of dithiol