Simulations of the 2D self-assembly of tripod-shaped building blocks

• Łukasz Baran,
• Wojciech Rżysko and
• Edyta Słyk

Beilstein J. Nanotechnol. 2020, 11, 884–890, doi:10.3762/bjnano.11.73

• structures, which are not reproducible with off-lattice simulations. Acknowledgements Calculations were carried out at the Academic Computer Centre in Gdansk. a–d) Schematic representation of the models used in this work. Silver and red circles correspond to the components of the backbone and “phantom

A Josephson junction based on a highly disordered superconductor/low-resistivity normal metal bilayer

• Pavel M. Marychev and
• Denis Yu. Vodolazov

Beilstein J. Nanotechnol. 2020, 11, 858–865, doi:10.3762/bjnano.11.71

• of a single S layer at zero temperature). Our calculations show, that the proper choice of the thickness of the N layer leads both to nonhysteretic current–voltage characteristics even at low temperatures and a relatively large product IcRn. Keywords: normal metal–superconductor bilayer; Josephson

• found from the self-consistings solution of Equation 1–Equation 3 and Equation 5. In numerical calculations we use dimensionless units. The magnitude of the order parameter is normalized by kBTc0 = Δ(0)/1.76, lengths are in units of ≈ 1.33ξ(0), where is the superconducting coherence length at T = 0

• , and the current is in units of the depairing current Idep of the superconductor at T = 0. To calculate the CPR we numerically solve Equation 1–Equation 3 and Equation 5 by using an iteration procedure with fixed δϕ. When self-consistency is achieved (we stop the calculations when the maximal relative

Agglomerates of nanoparticles

• Dieter Vollath

Beilstein J. Nanotechnol. 2020, 11, 854–857, doi:10.3762/bjnano.11.70

• approximation. Taking into account the boundary conditions, the parameters for the Weibull distribution function were determined by an iteration process using nested intervals. The calculations were performed for 102, 103, and 104 particles. Depending on the starting values, the resulting distribution function

• kinds of the probability distribution differ in the sign of the enthalpy of interaction. Table 1 displays the detailed results of the calculation for different sizes of the ensemble of particles. The calculations were performed for three different numbers of particles in the ensemble. The exact number

• maximum of the distribution function is either at the state of non-agglomerated particles or at the entropy and size of the largest particle agglomerates. The calculations show that, depending on the number of particles within the ensemble, the size of the largest agglomerate within an ensemble follows a

Adsorption behavior of tin phthalocyanine onto the (110) face of rutile TiO₂

• Lukasz Bodek,
• Mads Engelund,
• Aleksandra Cebrat and
• Bartosz Such

Beilstein J. Nanotechnol. 2020, 11, 821–828, doi:10.3762/bjnano.11.67

• [6], CuPc [7][8][9][10], ZnPc [11], FePc [12] and H2Pc [13]), while their nonplanar counterparts such as SnPc have been rarely probed [14]. Spectroscopy studies or density functional theory (DFT) calculations of molecular species adsorbed onto titanium dioxide can be an arduous task, especially for

• Kα) combined with a Scienta EAC2200 Nanosam 570 analyzer. Ti 2p peaks were used for global calibration of the XPS spectra. A Shirley function was used for background correction during XPS data analysis. Calculations were performed by employing density-functional theory (DFT) using the SIESTA code [15

• assume that the shape asymmetry of SnPc may also appear as a result of the presence of the surrounding molecules, or it can arise from the corrugated nature of the rutile (110) surface including its defects. To confirm the identification of Sn-up and Sn-down geometries, we performed DFT calculations. A

A set of empirical equations describing the observed colours of metal–anodic aluminium oxide–Al nanostructures

• Cristina V. Manzano,
• Jakob J. Schwiedrzik,
• Gerhard Bürki,
• Laszlo Pethö,
• Johann Michler and
• Laetitia Philippe

Beilstein J. Nanotechnol. 2020, 11, 798–806, doi:10.3762/bjnano.11.64

• colour model including luminance (Y) and chromaticity (xy) using the CIE 1931 colour space [12], were obtained from the UV–vis reflectance measurements of the nanostructures according to the detailed description in [23]. For these calculations, only the wavelength range of 400–700 nm was considered. (a

Light–matter interactions in two-dimensional layered WSe₂ for gauging evolution of phonon dynamics

• Avra S. Bandyopadhyay,
• Chandan Biswas and
• Anupama B. Kaul

Beilstein J. Nanotechnol. 2020, 11, 782–797, doi:10.3762/bjnano.11.63

• . The Raman band for Si at 520.7 cm−1 was used as a reference to calibrate the spectrometer. The laser spot size and spatial resolution were calculated to be ≈2.6 µm and 1.3 µm respectively and the supporting calculations are outlined in Section 1 of the Supporting Information File 1. The WSe2

Nickel nanoparticles supported on a covalent triazine framework as electrocatalyst for oxygen evolution reaction and oxygen reduction reactions

• Secil Öztürk,
• Yu-Xuan Xiao,
• Dennis Dietrich,
• Beatriz Giesen,
• Juri Barthel,
• Jie Ying,
• Xiao-Yu Yang and
• Christoph Janiak

Beilstein J. Nanotechnol. 2020, 11, 770–781, doi:10.3762/bjnano.11.62

• calculations based on N2 at 77 K on carbon with slit pores. Thermogravimetric analysis (TGA) was done with a Netzsch TG 209 F3 Tarsus device equipped with an Al crucible applying a heating rate of 10 K/min under inert atmosphere. Elemental analyses (CHN) were performed with a Perkin Elmer 2400 apparatus. Flame

Hexagonal boron nitride: a review of the emerging material platform for single-photon sources and the spin–photon interface

• Stefania Castelletto,
• Faraz A. Inam,
• Shin-ichiro Sato and
• Alberto Boretti

Beilstein J. Nanotechnol. 2020, 11, 740–769, doi:10.3762/bjnano.11.61

• indirect bandgaps. Bandgap energy values largely varying from 3.6 eV to 7.1 eV have been reported in the literature [84][85][86]. Theoretical calculations for the h-BN band structure also show significant differences in the eV values. Some density functional theory (DFT) in the local-density-approximation

• (LDA) computations suggests a lower indirect gap around 4 eV. Calculations with other methods suggest a higher value of about 5.95 eV [87]. In experiments, the variability of the properties is even larger. For example, stacking influences the electronic properties of h-BN [86]. The indirect bandgap is

• at 685 nm and 767 nm showed two resonant excitation wavelengths of 494 nm and 528 nm. DFT calculations suggest that the wide range of PL emission from UV to NIR is attributed to different types of defect structures. However, the single-photon emission from UV and NIR peaks has not been demonstrated

Effect of substitutional defects on resonant tunneling diodes based on armchair graphene and boron nitride nanoribbons lateral heterojunctions

• Majid Sanaeepur

Beilstein J. Nanotechnol. 2020, 11, 688–694, doi:10.3762/bjnano.11.56

• performance of RTDs based on Gr/hBN heterojunctions [26][27][28][29][30][31][32][33]. Formation energy calculations have revealed that point defects occur preferentially at the interfaces of graphene and hBN domains rather than in the middle of these domains, and that substitutional defects are dominant [30

• considers the interfaces of the Gr/hBN regions are parallel to the transport direction so that there are no bandgap variations in the transport direction. Since the electron transport is in zigzag direction, spin-polarized transport calculations are utilized. Instead, in the study presented here, the

• electron transport is in armchair direction, which is not spin-polarized. Therefore, nonequilibrium Green’s functions with tight-binding Hamiltonians (without considering spin degree of freedom) are utilized for electronic transport calculations. Furthermore, in the proposed RTD there are four GNR/BNNR

Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions

• Robert Kozioł,
• Marcin Łapiński,
• Paweł Syty,
• Damian Koszelow,
• Wojciech Sadowski,
• Józef E. Sienkiewicz and
• Barbara Kościelska

Beilstein J. Nanotechnol. 2020, 11, 494–507, doi:10.3762/bjnano.11.40

• appears around 350 nm, which probably corresponds to the quadrupole resonance. For calculations leading to a better illustration of absorption, scattering and overall absorption of light in Ag nanoparticles, the Mie theory is employed. Absorbance and the distribution of the electromagnetic field around

• the nanostructures are calculated by finite-difference time-domain (FDTD) simulations. For calculations a novel approach based on modelling the whole sample with a realistic shape of the nanoparticles, instead of full spheres, was used. This led to a very good agreement with the experiment. Keywords

• corroborated by FDTD calculations showing the distribution of the electromagnetic field around the Ag nanoparticles, as well as the calculated absorbance. Analytical solutions of the electromagnetic field distribution in plasmonic platforms are known for very simple nanoparticles with spherical or cylindrical

Interfacial charge transfer processes in 2D and 3D semiconducting hybrid perovskites: azobenzene as photoswitchable ligand

• Nicole Fillafer,
• Tobias Seewald,
• Lukas Schmidt-Mende and
• Sebastian Polarz

Beilstein J. Nanotechnol. 2020, 11, 466–479, doi:10.3762/bjnano.11.38

• system of a semiconductor. Torres et al. reported calculations of a charge-transfer complex of para-methyl red/TiO2 in the gas phase where the isomerisation is fully quenched. The photoexcited state is oxidized immediately through a charge transfer from the azobenzene to TiO2 and no conformational change

• characterized with NMR (1H, 13C) and electro-spray ionisation mass spectroscopy (ESIMS) the results of which can be found in Supporting Information File 1 (Figures S1–S4). Several methods were used to investigate the properties of the ligands in the absence of the perovskite as reference. DFT calculations were

• performed to obtain information about the geometry of the molecules (Supporting Information File 1, Figure S5) the results of which are summarized in Table 1. According to these calculations, the distance between the π-conjugated part and the ammonium group ranges from 2.5 up to 17.6 Å. The position of the

Current measurements in the intermittent-contact mode of atomic force microscopy using the Fourier method: a feasibility analysis

• Berkin Uluutku and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 453–465, doi:10.3762/bjnano.11.37

• the equation. The results are in agreement with each other. Both the power spectrum and the predicted peaks are normalized. The figure also shows that the first harmonic (70 kHz), is the strongest peak in the spectrum, although the decay of the higher harmonic values is not rapid. Our calculations

• peaks are not visible in the spectrum with linear vertical axis. However, they are ever present and can be seen in a logarithmic plot (b), where the second harmonic is almost 1000 times smaller than the first harmonic. Power spectrum of the current from analytical calculations and numerical cantilever

• results fall almost on top of each other and are visually indistinguishable. The average difference between the single- and two-cosine calculations for the first 50 harmonics is 0.18%. Both calculations are normalised. a) Power spectrum of the tip trajectory for the realistic simulation with the Hertzian

Atomic-resolution imaging of rutile TiO₂(110)-(1 × 2) reconstructed surface by non-contact atomic force microscopy

• Daiki Katsube,
• Shoki Ojima,
• Eiichi Inami and
• Masayuki Abe

Beilstein J. Nanotechnol. 2020, 11, 443–449, doi:10.3762/bjnano.11.35

• the symmetric Ti2O3 model based on DFT calculations [24]. These two structural models have been widely accepted. Mochizuki et al. reported total reflection high-energy positron diffraction results for the (1 × 2) surface, which supported the asymmetric Ti2O3 model [25]. In contrast, our previous study

Electrochemically derived functionalized graphene for bulk production of hydrogen peroxide

• Munaiah Yeddala,
• Pallavi Thakur,
• Anugraha A and
• Tharangattu N. Narayanan

Beilstein J. Nanotechnol. 2020, 11, 432–442, doi:10.3762/bjnano.11.34

• at 0.358 V (vs RHE, from Figure 4a). Supporting Information The supporting information includes additional TEM images, a detailed description of the quantification of H2O2, deconvoluted XPS spectra of O 1s, AFM analysis, FTIR spectra, ECSA calculations, and RRDE analysis for all EEG samples

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• onto the monolayer, and calculations using different van der Waals (vdW) corrections show that the adsorption is driven by vdW interactions. The metal chains prefer to adsorb in the armchair conformation and cause a break of the hexagonal symmetry of graphene. Despite slightly contradictory results

• (DOS) analysis shows the emergence of mid-gap states, indicating that the system is changing from semiconducting to metallic as Cu atoms are adsorbed, making it suitable for application as a Cu diffusion barrier. Computational Methods All calculations, for bulk MoS2 and the 2D monolayer, were carried

• augmented wave potential (PAW) [36]. In the geometry relaxation calculations, all forces acting on the atoms were converged to within 0.02 eV/Å. The bulk structure of MoS2 used in this study was chosen from the “Materials Project” database [37]. The bulk material contains two layers of MoS2. The geometry

Anomalous current–voltage characteristics of SFIFS Josephson junctions with weak ferromagnetic interlayers

• Tairzhan Karabassov,
• Anastasia V. Guravova,
• Aleksei Yu. Kuzin,
• Elena A. Kazakova,
• Shiro Kawabata,
• Boris G. Lvov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2020, 11, 252–262, doi:10.3762/bjnano.11.19

• in case of a domain wall in the ferromagnetic layer was studied in [104]. Density of states in SF bilayers for h ≤ Δ Figure 2 and Figure 3 show the DOS energy dependencies for different values of h ≤ Δ and for relatively thick F layers. In our calculations we fix the temperature at T = 0.1Tc, where

• using Equation 1 for various values of parameters describing properties of ferromagnetic material, which include the thicknesses of the F layers, df1 and df2, the exchange field h, and the magnetic scattering rate αm. In our calculations we fix the temperature at T = 0.1Tc, where Tc is the critical

• current was observed [82][83][84][85], which looks similar to our theoretical results. Conclusion In this work we have presented the results of CVC calculations of a SFIFS junction for different set of parameters including the thicknesses of the ferromagnetic layers, df1 and df2, the exchange field, and

Nonequilibrium Kondo effect in a graphene-coupled quantum dot in the presence of a magnetic field

• Levente Máthé and
• Ioan Grosu

Beilstein J. Nanotechnol. 2020, 11, 225–239, doi:10.3762/bjnano.11.17

• impurity have been explored via density functional calculations [63][64]. In several studies, the Kondo effect in graphene is treated within the framework of magnetic impurities with massless Dirac fermions via a pseudogap Anderson model [41][42][43][44][45][65][66]. Dell’Anna showed that in graphene

• graphene triple QDs [89] in the Coulomb blockade regime. The literature concerning transport phenomena in graphene-based QDs described by the pseudogap Anderson model is limited. There are a few theoretical reports based on NCA calculations, which describe the thermoelectric characteristics of a strongly

• calculations (see Supporting Information File 1, Appendix A) are quantitatively valid above TK. In the regime T ≤ TK, the results obtained for relevant quantities such as the Kondo temperature, or the shape of the Kondo resonances are only qualitatively valid [11][34]. We also note that the EOM method

An investigation on the drag reduction performance of bioinspired pipeline surfaces with transverse microgrooves

• Weili Liu,
• Hongjian Ni,
• Peng Wang and
• Yi Zhou

Beilstein J. Nanotechnol. 2020, 11, 24–40, doi:10.3762/bjnano.11.3

• factors on the simulation results, the calculations used the same parameter settings, and the specific conditions were set as follows: (1) The periodic boundary condition was adopted along the flow direction to guarantee the turbulent flow was fully developed. The no-slip boundary condition was adopted

• . Hence, a maximum DRR of 6.26% could be achieved using the optimal microgroove parameters. By using the same method, orthogonal simulated calculations were carried out under different velocities both in the pipe and in an annulus flow. Figure 13 shows the DRR of different numerical tests at flow

Synthesis of amorphous and graphitized porous nitrogen-doped carbon spheres as oxygen reduction reaction catalysts

• Maximilian Wassner,
• Markus Eckardt,
• Andreas Reyer,
• Thomas Diemant,
• Michael S. Elsaesser,
• R. Jürgen Behm and
• Nicola Hüsing

Beilstein J. Nanotechnol. 2020, 11, 1–15, doi:10.3762/bjnano.11.1

• explain the increase of the ORR activity with higher nitriding temperatures, since previous calculations indicated that the ORR activity of the nitrided carbon catalysts results from the carbon edge atoms of micropores in low-level N-doped (graphitic and pyridinic N) graphene structures [24][26]. Thus

• be correlated with the ORR activity [17][18][19][20][21], is only slightly lower for nitriding at 1000 °C compared to nitriding at 700 °C. Hence, none of these different nitrogen configurations can simply explain the trend in the ORR activity. This agrees with the results of DFT-based calculations of

• a comparable model system, which showed that the active sites are not the N-sites themselves but rather carbon atoms at edge sites of pores in N-doped graphenic layers [26]. These calculations showed that too high amounts of N-doping and thus of graphitic N-sites can impair the ORR activity, in

Plasmonic nanosensor based on multiple independently tunable Fano resonances

• Lin Cheng,
• Zelong Wang,
• Xiaodong He and
• Pengfei Cao

Beilstein J. Nanotechnol. 2019, 10, 2527–2537, doi:10.3762/bjnano.10.243

• calculations of the individual components. Funding This work was supported by the National Natural Science Foundation of China (No. 61804071), the Natural Science Foundation of Gansu Province (Nos. 1606RJZA068 and 18JR3RA297), and the Fundamental Research Funds for the Central Universities of China (lzujbky

Formation of metal/semiconductor Cu–Si composite nanostructures

• Natalya V. Yumozhapova,
• Andrey V. Nomoev,
• Vyacheslav V. Syzrantsev and
• Erzhena C. Khartaeva

Beilstein J. Nanotechnol. 2019, 10, 2497–2504, doi:10.3762/bjnano.10.240

• molecular dynamics research package [25]. A part of the calculations was performed using the resources of the Information and Computing Center of the Novosibirsk State University. Results and Discussion Modelling a free spherical cluster of a copper/silicon alloy We considered a free spherical cluster of a

• appearance of oxygen in the compound with silicon is due to its presence in copper and the oxidation of silicon in air after production. The calculations and the comparison with experiments demonstrate that it is possible to obtain composite nanoparticles with different content and distribution of components

Abrupt elastic-to-plastic transition in pentagonal nanowires under bending

• Sergei Vlassov,
• Magnus Mets,
• Boris Polyakov,
• Jianjun Bian,
• Leonid Dorogin and
• Vahur Zadin

Beilstein J. Nanotechnol. 2019, 10, 2468–2476, doi:10.3762/bjnano.10.237

• for clarity. Bending of an alumina-coated silver NW. No breaking or abrupt deformation were observed even for relatively high bending curvatures. Supporting Information Supporting Information File 306: Additional figures and a video link. Acknowledgements MD modeling and calculations were supported

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

• , Figure S1). Further characterization methods such as infrared reflection absorption spectroscopy (IRRAS) and attenuated transmission reflection (ATR) spectroscopy were also applied. The assignment of the molecular vibrations was aided by quantum-chemical calculations, from which the transition dipole

Coating of upconversion nanoparticles with silica nanoshells of 5–250 nm thickness

• Cynthia Kembuan,
• Maysoon Saleh,
• Bastian Rühle,
• Ute Resch-Genger and
• Christina Graf

Beilstein J. Nanotechnol. 2019, 10, 2410–2421, doi:10.3762/bjnano.10.231

• calculations. The oleate ligands are, however, exchanged during shell growth in the inverse microemulsion [36][47]. The oleate content for particles of this size was in the range of 5–10 wt % as shown by thermogravimetric analysis [57]. The z-average values of the samples after the first and second shell

Semitransparent Sb₂S₃ thin film solar cells by ultrasonic spray pyrolysis for use in solar windows

• Jako S. Eensalu,
• Atanas Katerski,
• Erki Kärber,
• Lothar Weinhardt,
• Monika Blum,
• Clemens Heske,
• Wanli Yang,
• Ilona Oja Acik and
• Malle Krunks

Beilstein J. Nanotechnol. 2019, 10, 2396–2409, doi:10.3762/bjnano.10.230

• , is found at 151 eV and ascribed to Sb 5s-derived states by comparison with band structure and density of states calculations [50]. Lastly, transitions from the upper valence band of Sb2S3 can be found centered at around 156 eV. These transitions were identified in line with atom-decomposed density of