Molecular assemblies on surfaces: towards physical and electronic decoupling of organic molecules

• Sabine Maier and
• Meike Stöhr

Beilstein J. Nanotechnol. 2021, 12, 950–956, doi:10.3762/bjnano.12.71

• tip of a scanning probe microscope and mechanically lifted from the metallic surface such that they hang freely between metal contacts. This manipulation technique allows for measuring, amongst others, the electronic conductance, magnetic properties, reversible switching, and electroluminescence of

Freestanding graphene/MnO₂ cathodes for Li-ion batteries

• Şeyma Özcan,
• Aslıhan Güler,
• Tugrul Cetinkaya,
• Mehmet O. Guler and
• Hatem Akbulut

Beilstein J. Nanotechnol. 2017, 8, 1932–1938, doi:10.3762/bjnano.8.193

• low cost [7]. It has gained a great deal of attention because of its wide application in areaa such as catalysts for Li–air batteries [8], molecular sieves [9] and electrodes in rechargeable batteries [10][11][12]. However, its drastic volume change, aggregation problems, and poor electronic

• conductance (resulting in low cyclability) has extremely limited its potential applications [10][13]. Therefore, nanostructured MnO2 has been fabricated and used with carbon materials to achieve excellent conductivity with a large specific surface area [14]. On one hand, reducing the dimensions of the

Charge and heat transport in soft nanosystems in the presence of time-dependent perturbations

• Alberto Nocera,
• Carmine Antonio Perroni,
• Vincenzo Marigliano Ramaglia and
• Vittorio Cataudella

Beilstein J. Nanotechnol. 2016, 7, 439–464, doi:10.3762/bjnano.7.39

• limit completely wash out the hysteresis effects and bi-stability that is obtained in the static approximation, showing that the inclusion of the slow dynamics of the oscillator structurally modifies the I–Vbias curve. A similar scenario is obtained for the electronic conductance (not shown in Figure 5

High electronic couplings of single mesitylene molecular junctions

• Yuki Komoto,
• Shintaro Fujii,
• Tomoaki Nishino and
• Manabu Kiguchi

Beilstein J. Nanotechnol. 2015, 6, 2431–2437, doi:10.3762/bjnano.6.251

• transport properties of single mesitylene (1,3,5-trimethylbenzene) molecular junctions. The electronic conductance and the current–voltage characteristics of mesitylene molecules wired into Au electrodes were measured by a scanning tunnelling microscopy-based break-junction method at room temperature in a

• liquid environment. We found the molecular junctions exhibited two distinct conductance states with high conductance values of ca. 10−1G0 and of more than 10−3G0 (G0 = 2e2/h) in the electronic conductance measurements. We further performed a statistical analysis of the current–voltage characteristics of

• as benzene derivatives [17][19][20], C60 [23][24], ethylene [25], and pyrazine [22][26]. The conductance values of these molecular junctions were close to those of metal atomic contacts. The high electronic conductance is expected to be caused by effective metal–molecule couplings in the direct π

Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires

• Suvankar Das,
• Amitava Moitra,
• Mishreyee Bhattacharya and
• Amlan Dutta

Beilstein J. Nanotechnol. 2015, 6, 1970–1977, doi:10.3762/bjnano.6.201

• and suitability as novel thermoelectric devices [7]. This effect is found to be extremely prominent for ultrathin nanowires with diameters smaller than ≈20 nm [8]. The figure of merit can be further improved by introducing surface disorder without compromising the excellent electronic conductance [9

Simple and efficient way of speeding up transmission calculations with k-point sampling

• Jesper Toft Falkenberg and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2015, 6, 1603–1608, doi:10.3762/bjnano.6.164

• ” first principles calculations where the leads/electrodes are described by periodic boundary conditions. We show examples of transport in graphene structures where a speed-up of an order of magnitude is easily obtained. Keywords: density functional theory; electronic conductance; interpolation; post

• -processing; shortest-path; Introduction Calculations of electronic conductance based on first principle methods such as density functional theory (DFT) provide a valuable tool in order to gain insights into electronic transport in nano-conductors and comparison to experiments without employing fitting

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

Electronic and transport properties of kinked graphene

• Jesper Toft Rasmussen,
• Tue Gunst,
• Peter Bøggild,
• Antti-Pekka Jauho and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2013, 4, 103–110, doi:10.3762/bjnano.4.12

• atomic and electronic structures we subsequently use the TranSIESTA [31] method to calculate the electronic conductance per unit-cell width transverse to the bend. To this end we attach semi-infinite flat graphene electrodes to each side of the selected kinks, i.e., replace sections S1 and S2 in Figure

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

• Mikkel Strange Kristian S. Thygesen Center for Atomic-scale Materials Design, Department of Physics Technical University of Denmark, DK - 2800 Kgs. Lyngby, Denmark 10.3762/bjnano.2.82 Abstract The calculation of the electronic conductance of nanoscale junctions from first principles is a long