First examples of organosilica-based ionogels: synthesis and electrochemical behavior

• Andreas Taubert,
• Ruben Löbbicke,
• Barbara Kirchner and
• Fabrice Leroux

Beilstein J. Nanotechnol. 2017, 8, 736–751, doi:10.3762/bjnano.8.77

• molecular dynamics (AIMD) simulations in which the forces are calculated from the electronic structure on the fly were carried out as described previously [41] using the cp2k program packages [42]. AIMD simulation was started from a classical molecular dynamics simulation snapshot of 32 ion pairs of

Gas sensing properties of MWCNT layers electrochemically decorated with Au and Pd nanoparticles

• Elena Dilonardo,
• Michele Penza,
• Marco Alvisi,
• Riccardo Rossi,
• Gennaro Cassano,
• Cinzia Di Franco,
• Francesco Palmisano,
• Luisa Torsi and
• Nicola Cioffi

Beilstein J. Nanotechnol. 2017, 8, 592–603, doi:10.3762/bjnano.8.64

• accelerate the surface reaction and the electron exchange between analyte and CNTs. Moreover, small gas molecules can strongly bond to transition metals thanks to their electronic structure and empty orbitals [17]. Therefore, CNTs decorated with metal NPs can improve the electrical properties and sensitivity

Graphene functionalised by laser-ablated V₂O₅ for a highly sensitive NH₃ sensor

• Margus Kodu,
• Artjom Berholts,
• Tauno Kahro,
• Mati Kook,
• Peeter Ritslaid,
• Helina Seemen,
• Tea Avarmaa,
• Harry Alles and
• Raivo Jaaniso

Beilstein J. Nanotechnol. 2017, 8, 571–578, doi:10.3762/bjnano.8.61

• increased charge transfer and formation of chemical bonds between the dopant and adsorbate [6][32]. Moreover, changes in the electronic structure induced by adsorption of molecules are likely to modulate the conductivity of graphene [32]. According to the Raman analysis shown in Figure 1, the PLD process

Impact of air exposure and annealing on the chemical and electronic properties of the surface of SnO₂ nanolayers deposited by rheotaxial growth and vacuum oxidation

• Monika Kwoka and
• Maciej Krzywiecki

Beilstein J. Nanotechnol. 2017, 8, 514–521, doi:10.3762/bjnano.8.55

• detected and may cause an alteration in local subsurface electronic structure of the material. This is why there is natural tendency to search completely new or to modify recently developed technological methods. The preparation of novel SnO2 thin films with properties tuned to a particular application

• . This water splitting was theoretically predicted by Xu at al. [29] to have an impact on both the chemical and electronic structure of the examined films. (This is to be discussed below). Of course one can state that the irreversibility of contamination is only a matter of annealing temperature but we

• UHV annealing (outgassing) for verification of their behavior under real working conditions of a semiconductor-based device. Further, the reversibility of the exposure effects is carefully analyzed. The impact of the exposure is being scrutinized on the basis of the changes in the chemical/electronic

Tailoring bifunctional hybrid organic–inorganic nanoadsorbents by the choice of functional layer composition probed by adsorption of Cu²⁺ ions

• Veronika V. Tomina,
• Inna V. Melnyk,
• Yuriy L. Zub,
• Aivaras Kareiva,
• Miroslava Vaclavikova,
• Gulaim A. Seisenbaeva and
• Vadim G. Kessler

Beilstein J. Nanotechnol. 2017, 8, 334–347, doi:10.3762/bjnano.8.36

• the presence of different functional groups, arranged either as a “random forest” in the samples bearing methyl group, or as islands with distinctly different properties and structures. Therefore, such a surface is predisposed for specific adsorption interactions with molecules of different electronic

• structure and especially different polarity. The molecules of n-hexane are capable of adsorption interactions due to dispersion forces, whereas interaction of acetonitrile with the surface is dominated by the basic properties of the nitrogen atom. Obviously, acetonitrile (as well as n-hexane) interacts with

Selective photodissociation of tailored molecular tags as a tool for quantum optics

• Ugur Sezer,
• Philipp Geyer,
• Moritz Kriegleder,
• Maxime Debiossac,
• Armin Shayeghi,
• Markus Arndt,
• Lukas Felix and
• Marcel Mayor

Beilstein J. Nanotechnol. 2017, 8, 325–333, doi:10.3762/bjnano.8.35

• ; photodissociation; synthetic photo-tags; Introduction Chemistry builds on the fact that the electronic structure, dynamics and properties of molecules are determined or influenced by quantum effects. However, it has only recently been experimentally verified that also the translational motion of an entire complex

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

• Cristian Vacacela Gomez,
• Michele Pisarra,
• Mario Gravina and
• Antonello Sindona

Beilstein J. Nanotechnol. 2017, 8, 172–182, doi:10.3762/bjnano.8.18

• incident momentum q below 0.8 Å−1. For comparison purposes, the well-known intrinsic plasmonics of graphene are also reported. In the following, we briefly account for the theoretical tools that we have used to explore the electronic structure and dielectric properties of 5AGNR, 11AGNR and 4ZGNR, 10ZGNR

• Figure 1). The converged electron densities are subsequently used to compute the Kohn–Sham (KS) electronic structure on a denser MP-mesh of 180 × 1 × 1 k-points, including up to 120 bands, which is enough to explore the dielectric properties of the GNRs at probing energies below ≈20 eV. The IR to THz

Nitrogen-doped twisted graphene grown on copper by atmospheric pressure CVD from a decane precursor

• Ivan V. Komissarov,
• Nikolai G. Kovalchuk,
• Vladimir A. Labunov,
• Ksenia V. Girel,
• Olga V. Korolik,
• Mikhail S. Tivanov,
• Algirdas Lazauskas,
• Mindaugas Andrulevičius,
• Tomas Tamulevičius,
• Viktoras Grigaliūnas,
• Šarunas Meškinis,
• Sigitas Tamulevičius and
• Serghej L. Prischepa

Beilstein J. Nanotechnol. 2017, 8, 145–158, doi:10.3762/bjnano.8.15

• be an ideal platform for the realization of the high-temperature zero-field quantum valley Hall effect [7]. From a practical point of view, the band gap opening in the electronic structure of graphene is quite attractive. It is expected that this will result in a new approach for application of

• feature of the TG electronic structure is presence of the vHs. In Raman spectroscopy, the presence of the vHs yields the G-resonance [48]. It consists of a more than one order of magnitude enhancement of the G-band intensity when the excitation energy fits the vHs energy difference. Indeed, the domains

Nanocrystalline TiO₂/SnO₂ heterostructures for gas sensing

• Barbara Lyson-Sypien,
• Anna Kusior,
• Mieczylaw Rekas,
• Jan Zukrowski,
• Marta Gajewska,
• Katarzyna Michalow-Mauke,
• Thomas Graule,
• Marta Radecka and
• Katarzyna Zakrzewska

Beilstein J. Nanotechnol. 2017, 8, 108–122, doi:10.3762/bjnano.8.12

• ) while changes of the morphological and the electronic structure dominate in the case of B) and D). Surface phenomena determine the gas-sensor response in the case of decorated nano-heterostructures, D). As shown in [6], electron transfer over n–n-type heterojunctions can account for sensor sensitization

Zigzag phosphorene nanoribbons: one-dimensional resonant channels in two-dimensional atomic crystals

• Carlos. J. Páez,
• Dario. A. Bahamon,
• Ana L. C. Pereira and
• Peter. A. Schulz

Beilstein J. Nanotechnol. 2016, 7, 1983–1990, doi:10.3762/bjnano.7.189

• infinite zigzag edged phosphorene nanoribbon of width NZ = 8, which is the number of zigzag chains along the ribbon. The tight-binding hopping parameters considered, as discussed below, are indicated in Figure 1b. The quite complex electronic structure of phosphorene, already at energy ranges rather close

• to the Fermi energy, hinders a wider use of single-orbital tight-binding models in chasing the alluded electronic and transport properties of systems based on this new material. Nevertheless, the use of such model is well validated, by means of comparisons with first-principle electronic structure

Ferromagnetic behaviour of ZnO: the role of grain boundaries

• Boris B. Straumal,
• Svetlana G. Protasova,
• Andrei A. Mazilkin,
• Eberhard Goering,
• Gisela Schütz,
• Petr B. Straumal and
• Brigitte Baretzky

Beilstein J. Nanotechnol. 2016, 7, 1936–1947, doi:10.3762/bjnano.7.185

• functional theory calculations. For the cluster with about 200 atoms in an effective electrostatic field formed by the rest of the simulated system the electronic structure was determined. The calculation show that for single-crystalline ZnO the energy difference between highest occupied molecular orbital

Nanostructured TiO₂-based gas sensors with enhanced sensitivity to reducing gases

• Wojciech Maziarz,
• Anna Kusior and
• Anita Trenczek-Zajac

Beilstein J. Nanotechnol. 2016, 7, 1718–1726, doi:10.3762/bjnano.7.164

• electronic structure by improving electron migration from titanium dioxide to tin dioxide and promotes oxygen molecule adsorption at the surface [34]. The as-formed heterojunction (n–n type) affects the response due to the formation of the accumulation/depletion layer and increases the potential barrier at

Scanning probe microscopy studies on the adsorption of selected molecular dyes on titania

• Jakub S. Prauzner-Bechcicki,
• Lukasz Zajac,
• Piotr Olszowski,
• Res Jöhr,
• Antoine Hinaut,
• Thilo Glatzel,
• Bartosz Such,
• Ernst Meyer and
• Marek Szymonski

Beilstein J. Nanotechnol. 2016, 7, 1642–1653, doi:10.3762/bjnano.7.156

• [27]. More detailed analyses of the electronic structure, molecular orientations, energy level alignment and charge transfer dynamics have been provided by Cao et al. [29][30]. The authors showed that strong coupling between the PTCDA molecules and the TiO2 substrate results in charge transfer time

• [45]. These authors, in addition to investigating the growth mode of the FePc overlayers, also analysed their electronic structure in detail. The molecular films grow in a layer-plus-island mode, and in the observed layers, the molecular plane is parallel to the surface [45]. The molecules in the

• first layer, resulting in the alteration of the electronic structure and charge transfer from the molecules, is a significant disadvantage [45]. The results obtained for metal-free phthalocyanines are in line with those mentioned above. Molecules in the first layer adsorb in a flat-lying geometry and

Filled and empty states of Zn-TPP films deposited on Fe(001)-p(1×1)O

• Gianlorenzo Bussetti,
• Alberto Calloni,
• Rossella Yivlialin,
• Andrea Picone,
• Federico Bottegoni and
• Marco Finazzi

Beilstein J. Nanotechnol. 2016, 7, 1527–1531, doi:10.3762/bjnano.7.146

• analysis proves that Zn-TPP molecules are deposited flat on the surface and the molecular skeleton is not significantly distorted, as observed when Zn-TPP is grown on other substrates for comparison. In this paper, we investigate the electronic structure of a Zn-TPP film, studying both normally occupied

Preparation of alginate–chitosan–cyclodextrin micro- and nanoparticles loaded with anti-tuberculosis compounds

• Albert Ivancic,
• Fliur Macaev,
• Fatma Aksakal,
• Veaceslav Boldescu,
• Serghei Pogrebnoi and
• Gheorghe Duca

Beilstein J. Nanotechnol. 2016, 7, 1208–1218, doi:10.3762/bjnano.7.112

• ) in molecular systems. The electron density distribution in the frontier orbitals of the enzyme–ligand complexes under study provides information about the donor–acceptor character of the interactions inside the complexes. The electronic structure calculations were carried out with Gaussian 09 using

Photocurrent generation in carbon nanotube/cubic-phase HfO₂ nanoparticle hybrid nanocomposites

• Protima Rauwel,
• Augustinas Galeckas,
• Martin Salumaa,
• Frédérique Ducroquet and
• Erwan Rauwel

Beilstein J. Nanotechnol. 2016, 7, 1075–1085, doi:10.3762/bjnano.7.101

• electronic structure of the C K-edge in the nanocomposites was probed by electron energy loss spectroscopy, highlighting the key role of the MWCNT growth defects in anchoring HfO2 NPs. A combined optical emission and absorption spectroscopy approach illustrated that, in contrast to HfO2 NPs, the metallic

• MWCNTs do not emit light but instead expose their discrete electronic structure in the absorption spectra. The hybrid material manifests characteristic absorption features with a gradual merger of the MWCNT π-plasmon resonance band with the intrinsic defect band and fundamental edge of HfO2. The

• of symmetry. This implies a local change of the electronic structure [36] along with an increase in π mismatch. This in turn accentuates the reactivity of these MWCNTs and converts these defects into receptors for functional groups on the surface of the nanoparticles. Buckling and kinking of the

Modelling of ‘sub-atomic’ contrast resulting from back-bonding on Si(111)-7×7

• Adam Sweetman,
• Samuel P. Jarvis and
• Mohammad A. Rashid

Beilstein J. Nanotechnol. 2016, 7, 937–945, doi:10.3762/bjnano.7.85

• experimentally arise naturally from the exploration of an asymmetric potential by a flexible tip and do not require consideration of the detailed electronic structure of the surface. By constructing artificial surface slabs utilising different elements of the full Si(111)-7×7 unit cell, we are able to examine

First-principles study of the structure of water layers on flat and stepped Pb electrodes

• Xiaohang Lin,
• Ferdinand Evers and
• Axel Groß

Beilstein J. Nanotechnol. 2016, 7, 533–543, doi:10.3762/bjnano.7.47

• electrode/electrolyte interfaces based on first-principles electronic structure calculations. As Pb has been used as one of the metallic electrode materials, we have already studied the Pb self-diffusion on flat and stepped Pb surfaces [13] as this controls the growth mechanism of the contacts. The results

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

Large area scanning probe microscope in ultra-high vacuum demonstrated for electrostatic force measurements on high-voltage devices

• Urs Gysin,
• Thilo Glatzel,
• Thomas Schmölzer,
• Adolf Schöner,
• Sergey Reshanov,
• Holger Bartolf and
• Ernst Meyer

Beilstein J. Nanotechnol. 2015, 6, 2485–2497, doi:10.3762/bjnano.6.258

• and interfaces is given by T. Seyller [52]. The electronic structure of SiC surfaces suffers from a strong electron correlation induced by a Mott–Hubbard metal–insulator transition [53] due to a half-filled and hence metallic band arising from dangling bonds. More refined studies employed a 2D Hubbard

• also affecting the electronic structure at surfaces [56]. Especially carbon clusters are responsible for donor states in the lower part of the bandgap as well as a continuum of donor- and acceptor-type states in the central part of the band gap. Thus, the measurements presented here fit perfectly in

• of NN,eff = 1.3 × 1016 cm−3. SiC JBS device structure Finally, we applied the technique to analyse the electronic structure of a complex SiC power semiconductor device. SiC material properties enable devices compatible with higher voltages and operating temperatures compared to traditional Si-based

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

• -binding to the electrodes. However, there are little direct experimental results revealing strong metal–molecule couplings. The electronic structure of molecular junctions including metal–molecule couplings can be characterized by current-voltage (I–V) characteristics of molecular junctions. Transition

• from Equation 1 and Equation 2: Here, Γ = ΓL + ΓR, and α = ΓL/Γ. The parameters of electronic structure, Γ and ε0, of each states of the mesitylene junction are determined by fitting of the statistically averaged I–V curves with Equation 3. The fitting results are Γ_H = 0.15 eV, ε0_H = 0.31 eV for the

Vibration-mediated Kondo transport in molecular junctions: conductance evolution during mechanical stretching

• David Rakhmilevitch and
• Oren Tal

Beilstein J. Nanotechnol. 2015, 6, 2417–2422, doi:10.3762/bjnano.6.249

• conductance in a similar way, possibly as a response to variations in the electronic structure of the stretched junction [27][36][37][38]. The examined evolution of the side peaks due to junction elongation reflects a simple linear response of inelastic conductance due to electron–vibration interaction as

Plasma fluorination of vertically aligned carbon nanotubes: functionalization and thermal stability

• Claudia Struzzi,
• Mattia Scardamaglia,
• Axel Hemberg,
• Luca Petaccia,
• Jean-François Colomer,
• Rony Snyders and
• Carla Bittencourt

Beilstein J. Nanotechnol. 2015, 6, 2263–2271, doi:10.3762/bjnano.6.232

• , generating an inductive effect on the overall electronic structure. While during the heating process, fluorine desorbs from the surface, oxygen atoms, which were participating in the plasma-generated C–O, stay bound. The oxygen-related states are no longer affected by the presence of fluorine and they are

Core-level spectra and molecular deformation in adsorption: V-shaped pentacene on Al(001)

• Anu Baby,
• He Lin,
• Gian Paolo Brivio,
• Luca Floreano and
• Guido Fratesi

Beilstein J. Nanotechnol. 2015, 6, 2242–2251, doi:10.3762/bjnano.6.230

• contributions by the core excitations from C1 whereas the y-direction one mainly by those from the carbon atoms C2, C4 and C6. Conclusion The pentacene/Al(001) system was studied by means of DFT methods in order to understand how the electronic structure of the V-shaped adsorbed molecule affects the XPS and the

Nonconservative current-driven dynamics: beyond the nanoscale

• Brian Cunningham,
• Tchavdar N. Todorov and
• Daniel Dundas

Beilstein J. Nanotechnol. 2015, 6, 2140–2147, doi:10.3762/bjnano.6.219

• = 0.36361. Noninteracting electrons are considered throughout. As in [13], we compress the chain to a lattice spacing of R = 2.373 Å to suppress a Peierls distortion and resultant band gap that form after geometry relaxation. Landauer steady state In the adiabatic steady-state method for the electronic

• structure, we employ the Landauer picture of conduction. Here the electrodes are infinite, and electrons populate sets of stationary Lippmann–Schwinger scattering states, arriving from either side. The respective population functions, fL(E) and fR(E), correspond to the electrochemical potentials of the left