Ideal Kerker scattering by homogeneous spheres: the role of gain or loss

• Qingdong Yang,
• Weijin Chen,
• Yuntian Chen and
• Wei Liu

Beilstein J. Nanotechnol. 2022, 13, 828–835, doi:10.3762/bjnano.13.73

• destructive factor for demonstrations of Kerker scattering. Kerker scattering without multipole matching of any specific order We have confirmed in the last sections, by both mathematical analysis and numerical calculations, that perfect matching of multipoles of a specific order does not necessarily produce

Temperature and chemical effects on the interfacial energy between a Ga–In–Sn eutectic liquid alloy and nanoscopic asperities

• Yujin Han,
• Pierre-Marie Thebault,
• Corentin Audes,
• Xuelin Wang,
• Haiwoong Park,
• Jian-Zhong Jiang and
• Arnaud Caron

Beilstein J. Nanotechnol. 2022, 13, 817–827, doi:10.3762/bjnano.13.72

• that these contributions arose from contamination by the ambient, we excluded them from our calculations of the surface chemical composition. Figure 6 shows that the surface oxide on the melt mainly consists of gallium and tin oxides, with a minor contribution from indium oxide. After heating at 100 °C

• with Ga to form a solid Ga2O3 layer at the tip–melt interface. In this scope, the value determined in this work may have been increased by the presence of a solid Ga2O3 layer at the tip–melt interface. Our interpretation is supported by recent calculations of the surface energy of Ga2O3 in [31

Modeling a multiple-chain emeraldine gas sensor for NH₃ and NO₂ detection

• Hana Sustkova and
• Jan Voves

Beilstein J. Nanotechnol. 2022, 13, 721–729, doi:10.3762/bjnano.13.64

• molecular properties of polyaniline have been studied by quantum mechanical means in [4][8]. The band structure was calculated by Reis et al. [9], together with transmittance, electrical current flow, and charge density. For these calculations, density functional theory (DFT, [10]) based on the generalized

• the transmission spectrum was carried out. Transmission spectra were used to obtain relevant I–V characteristics. There were only one or two molecule chains in the calculations and only several ammonia or nitrogen dioxide molecules are affecting the PANI molecules. Therefore, the quantity of free

Design and selection of peptides to block the SARS-CoV-2 receptor binding domain by molecular docking

• Kendra Ramirez-Acosta,
• Ivan A. Rosales-Fuerte,
• J. Eduardo Perez-Sanchez,
• Alfredo Nuñez-Rivera,
• Josue Juarez and
• Ruben D. Cadena-Nava

Beilstein J. Nanotechnol. 2022, 13, 699–711, doi:10.3762/bjnano.13.62

• molecular docking calculations. However, these reports did not show the binding energy of the ACE2–RBD complex. 15 OAPs surpass the energy value registered for ACE2–RBD. It is important to recall that OAPs are attached to critical RBD amino acid residues (Phe486, Tyr489, Gln493, Gly496, Thr500, and Asn501

Experimental and theoretical study of field-dependent spin splitting at ferromagnetic insulator–superconductor interfaces

• Peter Machon,
• Michael J. Wolf,
• Detlef Beckmann and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2022, 13, 682–688, doi:10.3762/bjnano.13.60

• effect at a ferromagnetic insulator–superconductor (FI–S) interface. The calculations are based on the boundary condition for diffusive quasiclassical Green’s functions, which accounts for arbitrarily strong spin-dependent effects and spin mixing angles. The resulting phase diagram shows a transition

A superconducting adiabatic neuron in a quantum regime

• Marina V. Bastrakova,
• Dmitrii S. Pashin,
• Dmitriy A. Rybin,
• Andrey E. Schegolev,
• Nikolay V. Klenov,
• Igor I. Soloviev,
• Anastasiya A. Gorchavkina and
• Arkady M. Satanin

Beilstein J. Nanotechnol. 2022, 13, 653–665, doi:10.3762/bjnano.13.57

• the transfer characteristic iout(φin) of the SQ neuron Equation 3, that is, its activation function. Let us explain the idea of our calculations. We assume that the system is initialized at the initial moment of time. At cryogenic temperatures (millikelvin range) the system states are localised at

Approaching microwave photon sensitivity with Al Josephson junctions

• Andrey L. Pankratov,
• Anna V. Gordeeva,
• Leonid S. Revin,
• Dmitry A. Ladeynov,
• Anton A. Yablokov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 582–589, doi:10.3762/bjnano.13.50

• points at 300 and 600 mK agree well with the simulation results if the parameters for numerical calculations are 401 mK, Ic = 8.536 μA and 575 mK, Ic = 8.51 μA, respectively. The normal resistance and the capacitance are RN = 29 Ω and C = 2700 fF. It is interesting to note that even the curve for 50 mK

Investigation of electron-induced cross-linking of self-assembled monolayers by scanning tunneling microscopy

• Patrick Stohmann,
• Sascha Koch,
• Yang Yang,
• Christopher David Kaiser,
• Julian Ehrens,
• Jürgen Schnack,
• Niklas Biere,
• Dario Anselmetti,
• Armin Gölzhäuser and
• Xianghui Zhang

Beilstein J. Nanotechnol. 2022, 13, 462–471, doi:10.3762/bjnano.13.39

• resonance. For the irradiation dose of 0.5 mC/cm2 with 1 keV primary electrons, an areal number density of (1.7 ± 0.7) × 1013 cm−2 was obtained for secondary electrons with kinetic energies within the window of the resonance (see detailed calculations in Supporting Information File 1). When considering the

• Information File 38: Additional figures and detailed calculations. Funding Financial support from the German Federal Ministry of Education and Research (BMBF) under the grants 03X0158A and 03XP0155A, as well as through the COST action CELINA (CM1301) is gratefully acknowledged. D.A. and N.B. acknowledge

Tunable superconducting neurons for networks based on radial basis functions

• Andrey E. Schegolev,
• Nikolay V. Klenov,
• Sergey V. Bakurskiy,
• Igor I. Soloviev,
• Mikhail Yu. Kupriyanov,
• Maxim V. Tereshonok and
• Anatoli S. Sidorenko

Beilstein J. Nanotechnol. 2022, 13, 444–454, doi:10.3762/bjnano.13.37

• are around 150 nm. The expression for the kinetic inductance of the structure is directly correlated with screening length [52][63], where X is the length of the strip, W is the width, and d is the thickness of the multilayer. In our calculations, we assume that the currents in the system are weak

• the total kinetic inductance. For a quantitative model, we choose the following components of the structure: The pairing source is a superconductor layer slightly thicker than the critical value at which the pair potential appears. During calculations we suppose its thickness dS = 3ξS. The spin valve

• can be implemented as a multilayer structure FM1–s–FM2–s–FM1–s–FM2 with several ferromagnetic layers FM1 and FM2 of different thicknesses dFM1,2 (dFM1 = 0.15ξ, dFM2 = 0.1ξ, exchange energy H = 100 kBTC in calculations, separated by thin spacers of a superconductor or normal metal (N) (ds = 0.5ξ for

A chemiresistive sensor array based on polyaniline nanocomposites and machine learning classification

• Jiri Kroutil,
• Alexandr Laposa,
• Ali Ahmad,
• Jan Voves,
• Vojtech Povolny,
• Ladislav Klimsa,
• Marina Davydova and
• Miroslav Husak

Beilstein J. Nanotechnol. 2022, 13, 411–423, doi:10.3762/bjnano.13.34

• calculations. For different data patterns the algorithms show different strength and reliability. For our system it was possible to perform a suitable preprocessing and feature selection of the dataset by PCA for powerful predictions with uncertainty determined by GPC, which summarizes the distribution of

Controllable two- and three-state magnetization switching in single-layer epitaxial Pd_1−xFe_x films and an epitaxial Pd_0.92Fe_0.08/Ag/Pd_0.96Fe_0.04 heterostructure

• Igor V. Yanilkin,
• Amir I. Gumarov,
• Gulnaz F. Gizzatullina,
• Roman V. Yusupov and
• Lenar R. Tagirov

Beilstein J. Nanotechnol. 2022, 13, 334–343, doi:10.3762/bjnano.13.28

• , open: Hc2), the lines represent the calculations. (b) Time dependence of the reduced moment for a magnetic field at an angle of 40° to [100]; arrows in the inset show the path from point A (P) to points B (OG) further to C (mixed AP+OG). Funding YIV, GAI, and YRV acknowledge the subsidy allocated to

A broadband detector based on series YBCO grain boundary Josephson junctions

• Egor I. Glushkov,
• Alexander V. Chiginev,
• Leonid S. Kuzmin and
• Leonid S. Revin

Beilstein J. Nanotechnol. 2022, 13, 325–333, doi:10.3762/bjnano.13.27

• the duration of calculations increases significantly with a decrease in the step of the computation grid. The second method works well for a small number of ports; with an increase in the number of receiving elements, the computation time for the complete Z-matrix increases. Both methods give similar

Impact of device design on the electronic and optoelectronic properties of integrated Ru-terpyridine complexes

• Max Mennicken,
• Sophia Katharina Peter,
• Corinna Kaulen,
• Ulrich Simon and
• Silvia Karthäuser

Beilstein J. Nanotechnol. 2022, 13, 219–229, doi:10.3762/bjnano.13.16

• was verified by infrared reflection absorption spectroscopy (IRRAS) and surface-enhanced Raman spectroscopy in combination with density functional theory calculations, as well as variable angle spectroscopic ellipsometry. Based on this wire formation protocol the on-chip preparation of Ru(TP)2-complex

Low-energy electron interaction and focused electron beam-induced deposition of molybdenum hexacarbonyl (Mo(CO)₆)

• Po-Yuan Shih,
• Maicol Cipriani,
• Christian Felix Hermanns,
• Jens Oster,
• Klaus Edinger,
• Armin Gölzhäuser and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2022, 13, 182–191, doi:10.3762/bjnano.13.13

• deposits composition with carbonyl loss through DEA vs DI. We compare this to previous gas phase, surface science and FEBID experiments on W(CO)6 and discuss these studies in context to the current findings and potential deposition mechanisms. Method Quantum chemical calculations Similar to the approach in

• [38], thermochemical thresholds for the formation of negative ions through DEA were calculated using ORCA [39]. Geometry optimizations and single-point energy calculations were performed at the PBE0 (hybrid GGA functional) [40][41] PBE0/ma-def2-TZV [42][43] level of theory. The Def2 effective core

• in hexacarbonyls [18] from one electronic state. The contributions at 1.65, 2.14 and 3.29 eV are assigned to the higher lying 3t2u, 8eg and 6t2g orbitals, respectively. These assignments are based on Xα calculations and the authors explicitly point out that the assignments of the peaks observed are

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• examined by means of density functional theory (DFT) calculations. Our results reveal that the properties of 1T′ TMDs are mainly affected by their anions. The disulfides are stiffer and more rigid, diselenides are more brittle. In addition, the 1T′ polytype is softer than 2H TMDs. Comparison with the

• 1T′ structural polytype are systematically investigated by means of first-principles density functional theory (DFT) calculations. Our results demonstrate that the anisotropic mechanical properties of 1T′ TMD materials are greatly affected by their anions. They also show different properties in

• of 520 eV was employed to expand the smooth part of the wave function. Since traditional DFT calculations at the GGA level cannot correctly include the nonlocal van der Waals interactions [39][40][41][42], the DFT‐D3 approach was applied in this study to consider the influence of the van der Waals

Tin dioxide nanomaterial-based photocatalysts for nitrogen oxide oxidation: a review

• Viet Van Pham,
• Hong-Huy Tran,
• Thao Kim Truong and
• Thi Minh Cao

Beilstein J. Nanotechnol. 2022, 13, 96–113, doi:10.3762/bjnano.13.7

• density functional theory (DFT) calculations, trapping experiments, and electron spin resonance measurements (Figure 10). Thus, the impact of intrinsic OVs within SnO2 NPs and the resulting S-scheme heterojunction on the band structure, charge transfer, and photocatalytic activity was presented. The

Sputtering onto liquids: a critical review

• Anastasiya Sergievskaya,
• Adrien Chauvin and
• Stephanos Konstantinidis

Beilstein J. Nanotechnol. 2022, 13, 10–53, doi:10.3762/bjnano.13.2

Heating ability of elongated magnetic nanoparticles

• Elizaveta M. Gubanova,
• Nikolai A. Usov and
• Vladimir A. Oleinikov

Beilstein J. Nanotechnol. 2021, 12, 1404–1412, doi:10.3762/bjnano.12.104

• nanoparticles with aspect ratio a/b > 1. Although in some experimental works [31][33] it has been argued that an increase in the particle aspect ratio contributes to an increase in SAR, our calculations show that the change in the magnetic properties of an assembly as a function of the particle aspect ratio is

• ]: Here kB is the Boltzmann constant, γ is the gyromagnetic ratio, κ is phenomenological damping constant, δαβ is the Kronecker delta, and δ(t) is the delta function. The calculations of the low-frequency hysteresis loops are carried out at room temperature, T = 300 K. Results and Discussion SAR of dilute

• the viscosity of the medium where the nanoparticles are distributed. However, the orientation of the cubic easy anisotropy axes of magnetite nanoparticles can hardly be changed. In the calculations performed it is supposed to be random as before. In Figure 3a solid curves show the low-frequency

Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning

• Richard Liam Marchese Robinson,
• Haralambos Sarimveis,
• Philip Doganis,
• Xiaodong Jia,
• Marianna Kotzabasaki,
• Christiana Gousiadou,
• Stacey Lynn Harper and
• Terry Wilkins

Beilstein J. Nanotechnol. 2021, 12, 1297–1325, doi:10.3762/bjnano.12.97

• surface functional groups [31]. (All calculations treated the core material and surface components independently, that is, the descriptors were calculated for the surface components treated as free molecules.) Since shell and/or surface functional groups were not present for all ENMs (i.e., the ENM could

• the sections “Descriptor calculations”, “Inapplicable descriptor dummy values” and “Descriptor pre-processing” under the Experimental section for full details.) First, the presence or absence of organic surface components was represented using binary indicator variables. Their negligible significance

Nonmonotonous temperature dependence of Shapiro steps in YBCO grain boundary junctions

• Leonid S. Revin,
• Dmitriy V. Masterov,
• Alexey E. Parafin,
• Sergey A. Pavlov and
• Andrey L. Pankratov

Beilstein J. Nanotechnol. 2021, 12, 1279–1285, doi:10.3762/bjnano.12.95

• are in agreement with the calculations based on the resistively–capacitively shunted junction model and Bessel theory. The emergence of the receiving optima is explained by the mutual influence of the varying critical current and the characteristic frequency. Keywords: characteristic frequency

• discussed, and the measurement results are compared with the results of numerical calculations. Experimental Setup and Numerical Model The samples of grain boundary Josephson junctions were fabricated by on-axis dc magnetron sputtering [28][29][30][31] of YBa2Cu3O7−δ (YBCO) film on the surface of 24°[001

• function, which, in the first approximation, determines the response of the JJ to a change in the gigahertz-signal power. Equation 4 shows that as ωc grows, the Bessel function period increases, that is, the derivative dΔI1/dPmw decreases. Figure 5 shows the results of the numerical calculations of the

Impact of electron–phonon coupling on electron transport through T-shaped arrangements of quantum dots in the Kondo regime

• Patryk Florków and
• Stanisław Lipiński

Beilstein J. Nanotechnol. 2021, 12, 1209–1225, doi:10.3762/bjnano.12.89

• systems close to the unitary Kondo limit. However, due to its simplicity, this approach is also often used in analysis of the linear conductance of systems with weakly broken symmetry giving results in a reasonable agreement with experiment and with numerical renormalization group calculations [67]. Mean

• intermediate coupling is observed λ ≈ 0.5 [45], and for different C140 samples λ ranges between 0.1 and 4 [87][88]. In this section we present numerical calculations illustrating the effect of phonons on interference and electron correlations and we show how this effect is reflected in the conductance values

• ], that emergent low-energy SU(4) symmetry can be restored also for slightly asymmetric systems by appropriately adjusting the gate voltages. More recent analysis based on NRG calculations [91] showed however, that for U’ < U the restoration of symmetry in the low-energy range might only happen if the

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

• and dynamics of complex “meso-bio-nano” systems [14]. MBN Studio is a powerful multi-task toolkit enabling to set up and start MBN Explorer calculations, to monitor their progress, to examine calculation results, to visualize inputs and outputs, and to analyze specific characteristics determined by

• ://webbook.nist.gov/) and PubChem (https://pubchem.ncbi.nlm.nih.gov/), or can be determined via DFT calculations [11][12][29]. MBN Explorer and MBN Studio enable the creation of various crystalline substrates for which the unit cell and translation vectors are specified. The software tools enable also creating

• Pt(PF3)4 molecule is determined via DFT calculations and then optimized using MBN Explorer. The rCHARMM parameters for a Pt(PF3)4 molecule are determined from a series of DFT-based potential energy scans, similar to how it was done in [29] for a W(CO)6 precursor molecule. In brief, the DFT

Open-loop amplitude-modulation Kelvin probe force microscopy operated in single-pass PeakForce tapping mode

• Gheorghe Stan and
• Pradeep Namboodiri

Beilstein J. Nanotechnol. 2021, 12, 1115–1126, doi:10.3762/bjnano.12.83

• and small-amplitude ringing was low-pass filtered at 25 kHz, which is a few times larger than the bias frequency, such that the CPD calculations will not be affected by this filter, but below the first resonance frequency to remove the induced ringing. The filtered signal (red curve in Figure 2

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

• Muhammad Atif Sattar,
• Najwa Al Bouzieh,
• Maamar Benkraouda and
• Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

• (DFT). Our DFT calculations reveal that π-SnSe features an optical bandgap of 1.41 eV and has an exceptionally large lattice constant (12.2 Å, P213). We report several thermodynamic, optical, and thermoelectric properties of this π-SnSe phase for the first time. Our finding shows that the π-SnSe alloy

• ) calculations along with an experimental characterization they concluded that π-SnSe is energetically close to the stable α-SnSe phase. A working solar cell made by a cubic SnS crystalline structure is also reported [48] with optical bandgaps in the range of 1.6 to 1.8 eV [49]. Therefore, it is natural to

• thermophysical properties of the π-SnSe alloy, we have used first-principles calculations based on the full-potential linearized augmented plane-wave (FP-LAPW) method, implemented in the WIEN2k code [50][51]. A preliminary crystal lattice is initially made by using the details presented in [46] and then atomic

Criteria ruling particle agglomeration

• Dieter Vollath

Beilstein J. Nanotechnol. 2021, 12, 1093–1100, doi:10.3762/bjnano.12.81

• random process driven in the direction of a maximum of the entropy. Such a process can be simulated numerically using Monte Carlo calculations. The basic idea for such an algorithm consists of the following steps: As basic assumption, an ensemble of Ntot equal particles is selected. As these particles

• step, one reduces the number of elements, particles plus agglomerates, in the distribution by one. This process is repeated. The corresponding algorithm is sketched in Figure 1. To obtain statistically significant results, the calculations were performed with 105 and 107 particles in the starting

• increase of the entropy had to be removed. Obviously, because of the fluctuations, an algorithm as explained above does not allow for a determination of the maximum level of the entropy. As result of the calculations, one obtains a correlation between the number of collisions and the resulting particle