Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies

• Fabio Le Piane,
• Mario Vozza,
• Matteo Baldoni and
• Francesco Mercuri

Beilstein J. Nanotechnol. 2024, 15, 1498–1521, doi:10.3762/bjnano.15.119

Interface properties of nanostructured carbon-coated biological implants: an overview

• Mattia Bartoli,
• Francesca Cardano,
• Erik Piatti,
• Stefania Lettieri,
• Andrea Fin and
• Alberto Tagliaferro

Beilstein J. Nanotechnol. 2024, 15, 1041–1053, doi:10.3762/bjnano.15.85

• structural polymorphism [40] (arrangement, number, and order of layers), the electronic coupling between different layers, and the matrix in which graphene is embedded [41]. Indeed, the matrix plays a pivotal role owing to the ultimate surface-to-volume ratio and the poor electrostatic screening displayed by

• graphene-based composites [39]. These aspects are especially relevant in determining the in-plane electronic transport within each layer of graphene (intra-layer transport). Conversely, the electronic coupling between different layers dominates the out-of-plane electronic transport from one layer to

Self-assembly of C₆₀ on a ZnTPP/Fe(001)–p(1 × 1)O substrate: observation of a quasi-freestanding C₆₀ monolayer

• Guglielmo Albani,
• Michele Capra,
• Alessandro Lodesani,
• Alberto Calloni,
• Gianlorenzo Bussetti,
• Marco Finazzi,
• Franco Ciccacci,
• Alberto Brambilla,
• Lamberto Duò and
• Andrea Picone

Beilstein J. Nanotechnol. 2022, 13, 857–864, doi:10.3762/bjnano.13.76

• aspect is the electronic coupling between the molecules and the metallic substrate. In this case, the key parameter is the adsorption energy (Ea), which is defined as the energy required to desorb a molecule from the surface. A high Ea is characteristic of molecules chemisorbed on the substrate, where a

• [15][16]. The ability to tailor the degree of electronic coupling between the molecules and the substrate is of utmost importance when it comes to embedding the interface in a specific application. For instance, if the molecules are interfaced with ferromagnetic electrodes in spin-valve architectures

• surfaces for the investigation of their intrinsic properties, the minimization of the molecule–substrate interaction is desirable [20]. Furthermore, a weak molecule/metal electronic coupling is required in organic solar cells, because metallic states promote the relaxation of photo-excitations, lowering

The influence of an interfacial hBN layer on the fluorescence of an organic molecule

• Christine Brülke,
• Oliver Bauer and
• Moritz M. Sokolowski

Beilstein J. Nanotechnol. 2020, 11, 1663–1684, doi:10.3762/bjnano.11.149

• a 2DM layer grown on a metal characterizes the degree of electronic coupling of the molecular and metallic states. For completeness, we note that quenching of an electronic excitation of a molecule in the first layers on a metal surface can be the result of interfacial charge transfer (CT) [5] or of

PTCDA adsorption on CaF₂ thin films

• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1615–1622, doi:10.3762/bjnano.11.144

• when reducing the tip–sample distance for improving the STM contrast. The substructure enclosed by the double lobes is reminiscent of the LUMO charge density distribution [10], yet, at negative sample bias. Possible reasons include a non-negligible electronic coupling across the ultrathin film

Controlling the electronic and physical coupling on dielectric thin films

• Philipp Hurdax,
• Michael Hollerer,
• Larissa Egger,
• Georg Koller,
• Xiaosheng Yang,
• Anja Haags,
• Serguei Soubatch,
• Frank Stefan Tautz,
• Mathias Richter,
• Alexander Gottwald,
• Peter Puschnig,
• Martin Sterrer and
• Michael G. Ramsey

Beilstein J. Nanotechnol. 2020, 11, 1492–1503, doi:10.3762/bjnano.11.132

• (6P) on ultrathin MgO(100) films supported on Ag(100) is reported. By deliberately changing the work function of the MgO(100)/Ag(100) system, it is shown that the charge transfer (electronic coupling) into the 6P molecules can be controlled, and 6P monolayers with uncharged molecules (Schottky–Mott

• critical role of the work function for charging and its influence on the surface wetting capability of the molecules will be highlighted. Work function control of electronic coupling Figure 4 displays angle-resolved ultraviolet photoemission spectroscopy (ARUPS) scans after the 6P molecules were submitted

Mobility of charge carriers in self-assembled monolayers

• Zhihua Fu,
• Tatjana Ladnorg,
• Hartmut Gliemann,
• Alexander Welle,
• Asif Bashir,
• Michael Rohwerder,
• Qiang Zhang,
• Björn Schüpbach,
• Andreas Terfort and
• Christof Wöll

Beilstein J. Nanotechnol. 2019, 10, 2449–2458, doi:10.3762/bjnano.10.235

• demonstrated that the molecular packing of the monomers within the SAM is beneficial to the intermolecular electronic coupling and further promote charge carrier mobility. In accordance with the simulation, the experimental analysis of the apparent height of the islands as a function of island diameter in the

The role of Ag⁺, Ca²⁺, Pb²⁺ and Al³⁺ adions in the SERS turn-on effect of anionic analytes

• Stefania D. Iancu,
• Andrei Stefancu,
• Vlad Moisoiu,
• Loredana F. Leopold and
• Nicolae Leopold

Beilstein J. Nanotechnol. 2019, 10, 2338–2345, doi:10.3762/bjnano.10.224

• aggregation agent [1][2]. Consequently, many studies explain the SERS effect by the formation of electromagnetic hot-spots, i.e., sites with highly increased field strengths generated by the aggregated nanoparticles. Early SERS studies highlighted the importance of a strong electronic coupling between the

The role of adatoms in chloride-activated colloidal silver nanoparticles for surface-enhanced Raman scattering enhancement

• Nicolae Leopold,
• Andrei Stefancu,
• Krisztian Herman,
• István Sz. Tódor,
• Stefania D. Iancu,
• Vlad Moisoiu and
• Loredana F. Leopold

Beilstein J. Nanotechnol. 2018, 9, 2236–2247, doi:10.3762/bjnano.9.208

• amounts of Cl− and/or cations such as Ag+, Mg2+ or Ca2+ can be explained within the understanding of the adatom model – the chemisorption of cationic analytes onto the metal surface is mediated by the Cl− ions, whereas ions like Ag+, Mg2+ or Ca2+ mediate the electronic coupling of anionic species to the

• silver metal surface. Moreover, the SERS effect is switched on only after the electronic coupling of the adsorbate to the silver surface at SERS-active sites. The experiments presented in this study highlight the SERS-activating role played by ions such as Cl−, Ag+, Mg2+ or Ca2+, which is a process that

• seems to prevail over the Raman enhancement due to nanoparticle aggregation. Keywords: chloride activation; electronic coupling; photoreduction; silver nanoparticles; SERS-active sites; SERS switch-on effect; Introduction The most common surface-enhanced Raman scattering (SERS) substrate is the silver

Transition from silicene monolayer to thin Si films on Ag(111): comparison between experimental data and Monte Carlo simulation

• Alberto Curcella,
• Romain Bernard,
• Yves Borensztein,
• Silvia Pandolfi and
• Geoffroy Prévot

Beilstein J. Nanotechnol. 2018, 9, 48–56, doi:10.3762/bjnano.9.7

• close to the one of free standing silicene, silicene/Ag(111) displays different electronic properties [14][15]. This is due to a strong electronic coupling between the substrate and the silicene layer. Thus, the features in the angle resolved photoemission spectrometry (ARPES) [1], initially attributed

Two-dimensional carbon-based nanocomposites for photocatalytic energy generation and environmental remediation applications

• Suneel Kumar,
• Ashish Kumar,
• Ashish Bahuguna,
• Vipul Sharma and
• Venkata Krishnan

Beilstein J. Nanotechnol. 2017, 8, 1571–1600, doi:10.3762/bjnano.8.159

Stable Au–C bonds to the substrate for fullerene-based nanostructures

• Taras Chutora,
• Jesús Redondo,
• Bruno de la Torre,
• Martin Švec,
• Pavel Jelínek and
• Héctor Vázquez

Beilstein J. Nanotechnol. 2017, 8, 1073–1079, doi:10.3762/bjnano.8.109

• spread of electronic coupling and conductance values [9][10][11][12]. For an archetypal electrode material in single molecule transport studies such as Au, however, their high mobility at room temperature can lead to a large spread in conductance or to problems in trapping the molecule at the interface

Copper atomic-scale transistors

• Fangqing Xie,
• Maryna N. Kavalenka,
• Moritz Röger,
• Daniel Albrecht,
• Hendrik Hölscher,
• Jürgen Leuthold and
• Thomas Schimmel

Beilstein J. Nanotechnol. 2017, 8, 530–538, doi:10.3762/bjnano.8.57

• , it is generally found that the electronic coupling between molecules and electrodes has a profound influence on the properties of the molecular devices [50][51][52][53][54][55][56][57]. Therefore, it is difficult to achieve the mass production of molecular electronic devices with identical

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

• electronic coupling with the gold electrode is required. We note that tripodal adsorbates reported so far adopted anchors with aliphatic thiol groups that are not π-conjugated, such as benzylthiol and adamantylthiol. While some synthetic papers focused mainly on the concept [75][76][77][78][82], initial

• ., the triazatriangulenium platforms from Herges and co-workers [98] or the tris(4-pyridyl-p-phenyl)methyl platform from Aso and co-workers [35]. While several of these multipods enable a perpendicular arrangement of rod-type molecular structures, the electronic coupling of the π-system of the rod to the

• resistance when small voltage biases are applied, which makes selenol a better anchoring group with a well-defined electronic coupling and faster electron transport to gold electrodes than thiol for further elaboration toward single-molecule devices. These results are consistent with the trends reported

Case studies on the formation of chalcogenide self-assembled monolayers on surfaces and dissociative processes

• Yongfeng Tong,
• Tingming Jiang,
• Azzedine Bendounan,
• Makri Nimbegondi Kotresh Harish,
• Angelo Giglia,
• Stefan Kubsky,
• Fausto Sirotti,
• Luca Pasquali,
• Srinivasan Sampath and
• Vladimir A. Esaulov

Beilstein J. Nanotechnol. 2016, 7, 263–277, doi:10.3762/bjnano.7.24

• determines the binding to the substrate and plays an important role in defining the molecular ordering and electronic coupling, which determines the charge flow between the molecular components and the substrate electrode. Much work on various aspects of assembly and its uses has been performed with sulfur

Effects of electronic coupling and electrostatic potential on charge transport in carbon-based molecular electronic junctions

• Richard L. McCreery

Beilstein J. Nanotechnol. 2016, 7, 32–46, doi:10.3762/bjnano.7.4

• electronic coupling between the two graphene fragments in the model correlates with experimentally observed attenuation of transport with molecular layer thickness. Electronic coupling is affected significantly by the dihedral angle between the planes of the graphene and the molecular π-systems, but is

• and electron distributions? Second, does the calculated electronic coupling across the carbon MJ correlate with the observed junction conductance? Third, how does charge transfer between the graphene contacts and molecular layers affect the transport barriers? Fourth, can the model predict the

• rings are orthogonal. Note also that the H−2 energy varies by 400 meV as the dihedral angle increases from 0 to 90°. 2 Electronic coupling across the molecular layer A primary motive for considering the G9–AB and G9–AB–G9 model structures is the ability to predict electronic coupling between the

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

• , electronic conductance of the single molecular junction can be described by two parameters of (i) the electronic coupling between electrodes and molecule and (ii) the relative energy level alignment of the conduction orbital of molecule with respect to the Fermi level of the metal electrodes. By fitting the

• conductance for the direct π-bonded molecular junctions was ascribed to the experimentally obtained large electronic couplings of ca. 0.15 eV for the two states. Based on the stretch length of the conductance trace and the large electronic coupling obtained from the I–V analysis, we proposed two structural

Large-voltage behavior of charge transport characteristics in nanosystems with weak electron–vibration coupling

• Tomáš Novotný and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2015, 6, 1853–1859, doi:10.3762/bjnano.6.188

• theory treatment of the system—for a general strategy see [10]. Since the method is aimed at treatment of “open” central regions (large electronic coupling to the leads quantified by Γ’s), there are expected no strong correlation effects associated with the local Coulomb interaction which would have to

Electrical properties and mechanical stability of anchoring groups for single-molecule electronics

• Riccardo Frisenda,
• Simge Tarkuç,
• Elena Galán,
• Mickael L. Perrin,
• Rienk Eelkema,
• Ferdinand C. Grozema and
• Herre S. J. van der Zant

Beilstein J. Nanotechnol. 2015, 6, 1558–1567, doi:10.3762/bjnano.6.159

• electronic coupling to the electrodes, together with better level alignment than the other three groups. An analysis of the mechanical stability, recording the lifetime in a self-breaking method, shows that Py and SAc yield the most stable junctions while SMe form short-lived junctions. Density functional

• electronic coupling between the molecule and the metal electrode are essential to characterize charge transport in single-molecule junctions and to create new fundamental devices such as molecular motors or molecular machines [26][27]. Several previous studies have shown that stable and reproducible single

• single-level model allows to quantify the electronic coupling between the various molecules and the electrodes and the injection barrier [33]. Additionally, we have performed self-breaking measurements, in which we measure the low-bias conductance of a molecular junction as a function of time until the

Electronic interaction in composites of a conjugated polymer and carbon nanotubes: first-principles calculation and photophysical approaches

• Florian Massuyeau,
• Jany Wéry,
• Jean-Luc Duvail,
• Serge Lefrant,
• Abu Yaya,
• Chris Ewels and
• Eric Faulques

Beilstein J. Nanotechnol. 2015, 6, 1138–1144, doi:10.3762/bjnano.6.115

• bandgap depending of their chirality. This fundamental physical difference will have tremendous importance as concerns the electronic coupling, the energy transfer and the migration of excitons between the semi-conducting polymer and the nanotubes [15]. Therefore, the results are compared with original

• 2%. This is practically confirmed by our DFT calculations predicting strong interaction between PPV and SWNTs, with selective interaction depending on the nature of the nanotube (metallic or semiconducting). Semi-conducting tubes exhibit strong electronic coupling between the nanotube LUMO and the

Charge carrier mobility and electronic properties of Al(Op)₃: impact of excimer formation

• Andrea Magri,
• Pascal Friederich,
• Bernhard Schäfer,
• Valeria Fattori,
• Xiangnan Sun,
• Timo Strunk,
• Velimir Meded,
• Luis E. Hueso,
• Wolfgang Wenzel and
• Mario Ruben

Beilstein J. Nanotechnol. 2015, 6, 1107–1115, doi:10.3762/bjnano.6.112

• to as energy disorder, σ), the mean electronic coupling between molecules, , the mean number of neighbors, M, and the reorganization energy, λ. These results are shown in Table 2. These microscopic parameters can be used to calculate the charge carrier mobility [41]: where e is the electric

• (Op)3 reacts less strongly on charging, leading to a smaller reorganization energy, λ, than for Alq3. The slightly higher electronic coupling, , of Alq3 is compensated by a smaller number of neighbors, M. The calculated HOMO and especially LUMO levels are comparable to those of Alq3 (−5.14 and

• disorder, intermolecular electronic coupling, reorganization energy, etc. Thus, this work thereby constitutes one of the quintessential multiscale problems. These properties by themselves require corresponding, often sophisticated and mutually very different, description formalisms. This is indicated by

The impact of the confinement of reactants on the metal distribution in bimetallic nanoparticles synthesized in reverse micelles

• Concha Tojo,
• Elena González and
• Nuria Vila-Romeu

Beilstein J. Nanotechnol. 2014, 5, 1966–1979, doi:10.3762/bjnano.5.206

• display better catalytic activity than nano-catalysts prepared by other methods [10]. More complex structures, such as bimetallic nanoparticles, have also been prepared via microemulsions [11][14][16][17][18][19]. The combination of two different metallic atoms can result in the electronic coupling

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

• thiol binding to the gold surface indicating the significant electronic coupling between the benzenethiol and the surface. It is noteworthy that the C≡C stretch mode is so sensitive to temperature in this system, as also found in other reports on Raman of alkynes [37]. Their large polarizability renders

Probing the electronic transport on the reconstructed Au/Ge(001) surface

• Franciszek Krok,
• Mark R. Kaspers,
• Alexander M. Bernhart,
• Marek Nikiel,
• Benedykt R. Jany,
• Paulina Indyka,
• Mateusz Wojtaszek,
• Rolf Möller and
• Christian A. Bobisch

Beilstein J. Nanotechnol. 2014, 5, 1463–1471, doi:10.3762/bjnano.5.159

• the surface do not show an electronic coupling to the gold-induced surface reconstruction. In combination with high resolution scanning electron microscopy and transmission electron microscopy, we conclude that an additional transport channel buried about 2 nm underneath the surface represents a major

DFT study of binding and electron transfer from colorless aromatic pollutants to a TiO₂ nanocluster: Application to photocatalytic degradation under visible light irradiation

• Corneliu I. Oprea,
• Petre Panait and
• Mihai A. Gîrţu

Beilstein J. Nanotechnol. 2014, 5, 1016–1030, doi:10.3762/bjnano.5.115

• the likelihood of the electron transfer. In Marcus’ theory of the electron transfer [51][52][53] an important factor in the expression of the electron transfer rate is the electronic matrix element describing the electronic coupling between the excited state of the pollutant and a state in the