Recent advances in green carbon dots (2015–2022): synthesis, metal ion sensing, and biological applications

• Aisha Kanwal,
• Naheed Bibi,
• Sajjad Hyder,
• Arif Muhammad,
• Hao Ren,
• Jiangtao Liu and
• Zhongli Lei

Beilstein J. Nanotechnol. 2022, 13, 1068–1107, doi:10.3762/bjnano.13.93

Numerical study on all-optical modulation characteristics of quantum cascade lasers

• Biao Wei,
• Haijun Zhou,
• Guangxiang Li and
• Bin Tang

Beilstein J. Nanotechnol. 2022, 13, 1011–1019, doi:10.3762/bjnano.13.88

• study of the all-optical modulation of QCLs. A flow chart of the numerical calculations for the all-optical modulation of QCLs is shown in Figure 1. Here, we modify our numerical model in two cases. The first case is when modulating the laser wavelength to greater than the lower laser subband of the

• to complete the initial conditions for the calculations. Through multiple iterations during which the electron number of each subband converges, the electron distribution is approached by energy conservation and the hot electron backfilling effect which increase the lifetime of electrons in the lower

• 1550 nm always enhances the current, but at 820 nm only does so when the power of the injected light is greater than 2 mW. Finally, the calculations show that numbers of electrons and electron lifetime in the cavity are of great importance in all-optical modulation of QCLs. An algorithm for solving the

Influence of water contamination on the sputtering of silicon with low-energy argon ions investigated by molecular dynamics simulations

• Grégoire R. N. Defoort-Levkov,
• Alan Bahm and
• Patrick Philipp

Beilstein J. Nanotechnol. 2022, 13, 986–1003, doi:10.3762/bjnano.13.86

• [30]. ReaxFF force fields are specifically tuned for a set of atomic interactions. They are developed from quantum calculations and are adapted for MD simulations, providing faster calculations than pure quantum electrodynamics (QED)/density functional theory (DFT) and more information than classical

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• vacancies introduces atomic disorder into the system, which may affect the oxidation state of the Ni dopant atoms. Also, XANES spectra features have been shown to be sensitive to the onset or presence of structural disorder in a crystalline structure [36][37]. Thus, we have performed calculations of the

• calculations have been performed using the single-electron DFT framework as proposed by Gougoussis and co-workers [34]. The paper is organized as follows: In the following section, we present the computational parameters and structural models used in the calculations. Then, the results of computed spectra of

• the O K-edge in nickel-doped zirconia with and without O vacancies are presented and discussed. A conclusion is given in the final section. Computational Methodology Structural relaxation First principles calculations have been performed with the Quantum-ESPRESSO code [38] using the plane waves basis

Comparing the performance of single and multifrequency Kelvin probe force microscopy techniques in air and water

• Jason I. Kilpatrick,
• Emrullah Kargin and
• Brian J. Rodriguez

Beilstein J. Nanotechnol. 2022, 13, 922–943, doi:10.3762/bjnano.13.82

• reactions. Here, we restrict our analysis to the first two eigenmodes of a cantilever, where the SNR is highest, but these calculations could be extended to higher eigenmodes if desired [96]. Performance Characteristics of KPFM Modes In KPFM-based techniques an electrical bias is applied between a

• conditions where VAC and VCPD are standardized to values of 1.0 V and 0.1 V, respectively. Figure 5 shows the SNR calculations under these conditions for both air and water. For comparison, we include both the single-frequency and multifrequency KPFM modes. For air, we observe that no mode is capable of

• important to understand its influence. Figure 6 shows the frequency dependence of for air and water cases. Single-frequency modes are included for comparison. Note that previous calculations placed the drive frequencies such that the harmonics of the electrostatic response occurred in the desired locations

Efficiency of electron cooling in cold-electron bolometers with traps

• Dmitrii A. Pimanov,
• Vladimir A. Frost,
• Anton V. Blagodatkin,
• Anna V. Gordeeva,
• Andrey L. Pankratov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 896–901, doi:10.3762/bjnano.13.80

• experiments (in our previous calculations we have used the fifth power). Σ is the electron–phonon coupling constant; it has different values, depending on the electron temperature [17]. VN is the absorber volume, Pcool is the direct electron cooling power, PS is the net power transferred to the S-electrode

Numerical modeling of a multi-frequency receiving system based on an array of dipole antennas for LSPE-SWIPE

• Alexander V. Chiginev,
• Anton V. Blagodatkin,
• Dmitrii A. Pimanov,
• Ekaterina A. Matrozova,
• Anna V. Gordeeva,
• Andrey L. Pankratov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 865–872, doi:10.3762/bjnano.13.77

• calculations for the LSPE-SWIPE The noise-equivalent power (NEP) is a measure of a minimal signal that can be detected, and it qualifies the sensitivity of a detector. The NEP is the ratio of the total system noise (which includes both the internal noise of the detector and the photon noise of the received

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

• measurements and for modeling by ab initio calculations. Periodic and compact films are generally obtained when the molecules possess enough surface mobility, that is, when the diffusion energy (Ed) is low compared to the thermal energy kBT, where T is the substrate temperature and kB is the Boltzmann constant

Ultrafast signatures of magnetic inhomogeneity in Pd_1−xFe_x (x ≤ 0.08) epitaxial thin films

• Andrey V. Petrov,
• Sergey I. Nikitin,
• Lenar R. Tagirov,
• Amir I. Gumarov,
• Igor V. Yanilkin and
• Roman V. Yusupov

Beilstein J. Nanotechnol. 2022, 13, 836–844, doi:10.3762/bjnano.13.74

• of order-of-magnitude estimation we define the spin-diffusion velocity vs as from which Modern band-structure calculations [48][49] show that more than 95% of the electron density of states at the Fermi energy comes from the itinerant 4d electrons. The Fermi velocity of 3d electrons in iron-group

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