The influence of structure and local structural defects on the magnetic properties of cobalt nanofilms

• Alexander Vakhrushev,
• Aleksey Fedotov,
• Olesya Severyukhina and
• Anatolie Sidorenko

Beilstein J. Nanotechnol. 2023, 14, 23–33, doi:10.3762/bjnano.14.3

• ideal structure. In all cases of calculations for cobalt, the ferromagnetic behavior was preserved. Defects in the structure and local arrangement of the atoms cause a deterioration in the magnetic macroscopic parameters, such as a decrease in the magnetization modulus. Keywords: LAMMPS; magnetic

From a free electron gas to confined states: A mixed island of PTCDA and copper phthalocyanine on Ag(111)

• Alfred J. Weymouth,
• Emily Roche and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2022, 13, 1572–1577, doi:10.3762/bjnano.13.131

• molecules were close to each other implying little direct interaction [17]. Stadtmüller et al. extensively studied the P2C phase with STM, dI/dV measurements, and DFT calculations [18]. They showed that while an isolated CuPc molecule on Ag(111) has a level that is half-filled, this level shifts above the

• emptied and is above the Fermi level. Their DFT calculations show the F-LUMO peak to be around 0.2 V, and the dI/dV spectra show features at 0.6 V [18]. Figure 2b does not contain a peak in the dI/dV spectra over the CuPc molecules at the Fermi level but rather a peak between the Fermi level and 1 V. This

Single-step extraction of small-diameter single-walled carbon nanotubes in the presence of riboflavin

• Polina M. Kalachikova,
• Anastasia E. Goldt,
• Eldar M. Khabushev,
• Timofei V. Eremin,
• Timofei S. Zatsepin,
• Elena D. Obraztsova,
• Konstantin V. Larionov,
• Liubov Yu. Antipina,
• Pavel B. Sorokin and
• Albert G. Nasibulin

Beilstein J. Nanotechnol. 2022, 13, 1564–1571, doi:10.3762/bjnano.13.130

• between the SWCNTs and gel media. Our experimental findings are supported by ab initio calculations demonstrating the impact of the riboflavin wrapping pattern around the SWCNTs on their interaction with the allyl dextran gel. Keywords: carbon nanotubes; photoluminescence spectroscopy; riboflavin; size

• -step gel filtration. We found that the riboflavin molecules are selectively adsorbed on small-diameter semiconducting SWCNTs facilitating specific hydrophobic interactions between the nanotubes and gel extraction media consistent with first-principles calculations. Results and Discussion Riboflavin as

• ) reveals almost single (6,5)-chiral SWCNTs with traces of (7,3)-SWCNTs, which is in agreement with the UV–vis–NIR spectrum. Ab initio calculations of riboflavin binding to SWCNTs Papadimitrakopolous et al. showed that flavin mononucleotide selectively binds to (8,6)-nanotubes resulting in the formation of

Coherent amplification of radiation from two phase-locked Josephson junction arrays

• Mikhail A. Galin,
• Vladimir M. Krasnov,
• Ilya A. Shereshevsky,
• Nadezhda K. Vdovicheva and
• Vladislav V. Kurin

Beilstein J. Nanotechnol. 2022, 13, 1445–1457, doi:10.3762/bjnano.13.119

• provide estimation of the resulting superradiant gain. The performed experimental investigations and numerical calculations can give new ideas about the design of discrete JJ arrays that would provide more effective synchronization of JJs in order to get an output power sufficient for practical

• dielectric permittivity of silicon). Under this condition, the fundamental resonant mode can be excited in the substrate between the arrays. This condition is beneficial for inter-array coupling. Numerical Calculations The experimental results presented above show that phase locking of two large JJ arrays is

• source of biasing. The algorithm of the numerical calculations allows one to obtain both transport and radiation characteristics of the lines with JJs. A more detailed description of the model and the calculation procedure can be found in [8][22]. Figure 6b shows a part of the IVC of array-b and the

Density of states in the presence of spin-dependent scattering in SF bilayers: a numerical and analytical approach

• Tairzhan Karabassov,
• Valeriia D. Pashkovskaia,
• Nikita A. Parkhomenko,
• Anastasia V. Guravova,
• Elena A. Kazakova,
• Boris G. Lvov,
• Alexander A. Golubov and
• Andrey S. Vasenko

Beilstein J. Nanotechnol. 2022, 13, 1418–1431, doi:10.3762/bjnano.13.117

• –orbit scattering. For practical reasons, we propose the analytical solution for the density of states in SF bilayers in the case of a thin ferromagnet and low transparency of the SF interface. This solution is confirmed by numerical calculations using a self-consistent two-step iterative method. The

• ”) we formulate the theoretical model. In the following sections, the derivation of the analytical results is presented. We discuss the calculations in the section (“Results and Discussion”), and finally we summarize the results in the last section (“Conclusion”). Model The theoretical model of the SF

• are the special case of the more general formalism derived by Ivanov and co-workers [96]. Thus, the equations that we use in our calculations are exactly a quasiclassical limit of the model derived in [96] except that in our model we also include spin–orbit scattering. Ivanov et al. describe the spin

Orally administered docetaxel-loaded chitosan-decorated cationic PLGA nanoparticles for intestinal tumors: formulation, comprehensive in vitro characterization, and release kinetics

• Sedat Ünal,
• Osman Doğan and
• Yeşim Aktaş

Beilstein J. Nanotechnol. 2022, 13, 1393–1407, doi:10.3762/bjnano.13.115

• nanoparticles for experimental studies and dose calculations [45]. EE and DL of DCX-loaded nanoparticle formulations are documented in Table 2. The EE values of DCX-PLGA and CS/DCX-PLGA were 46.18% and 69.04%, respectively (p < 0.05). CS as a coating material led to an increase in encapsulation efficiency of

Dry under water: air retaining properties of large-scale elastomer foils covered with mushroom-shaped surface microstructures

• Matthias Mail,
• Stefan Walheim,
• Thomas Schimmel,
• Wilhelm Barthlott,
• Stanislav N. Gorb and
• Lars Heepe

Beilstein J. Nanotechnol. 2022, 13, 1370–1379, doi:10.3762/bjnano.13.113

• liquids flow over solid surfaces [29][30]. The highest economic and ecological potential for this technology is the shipping industry [31]. The optimal parameters for stable air retention have been previously investigated [1][32] and theoretical calculations have been performed [33][34][35]. Four criteria

• , i.e., for immersion depth below hmax the air layer is persistent and does not vanish, above it will disappear in time τ. All following calculations were performed for a temperature of 20 °C and an atmospheric pressure patm = 1 bar. The maximum persistence depth is given by whereas σ = 72.75 mN/m is

• mushroom-shaped surface microstructures (MSM) the long-term stability of the air layers was analyzed. Calculations according to Konrad et al. [33] predicted a maximum immersion depth underwater hmax of about 2 cm for a persistent air layer kept by MSM with the given geometric dimensions and the given

Bending and punching characteristics of aluminum sheets using the quasi-continuum method

• Man-Ping Chang,
• Shang-Jui Lin and
• Te-Hua Fang

Beilstein J. Nanotechnol. 2022, 13, 1303–1315, doi:10.3762/bjnano.13.108

• . In order to accurately calculate the energy of the nonuniform deformation region, the EAM is used to calculate the interaction of the nonlocal atoms [55]. Moreover, to avoid repeated calculations at the coupled regions, the QC method performs continuous coupled calculations to modify the ghost force

Enhanced electronic transport properties of Te roll-like nanostructures

• E. R. Viana,
• N. Cifuentes and
• J. C. González

Beilstein J. Nanotechnol. 2022, 13, 1284–1291, doi:10.3762/bjnano.13.106

• calculations of the band structure of t-Te have been revealed that the strong spin–orbit coupling breaks the fourfold degeneracy of the valence band at the H point of the Brillouin zone, creating two non-degenerated H4 and H5 bands and a doubly degenerated H6 band. The H4 and H5 bands contribute to the

• ][27]. This model has been successfully used to analyze the electronic properties of single semiconductor NWs of different cross sections and materials such as ZnO [27], SnO2 [16][19], and GaAs [17][18][28]. In this case, the calculations were done using μh = gmL2/(VdsCox) and p = 1/(eρμh), where gm

Role of titanium and organic precursors in molecular layer deposition of “titanicone” hybrid materials

• Arbresha Muriqi and
• Michael Nolan

Beilstein J. Nanotechnol. 2022, 13, 1240–1255, doi:10.3762/bjnano.13.103

• bridging/bidentate mixed bonding mode at temperatures over 250 °C and 300 °C [32]. Many studies show that the desired properties and the target thickness of a metalcone MLD film are not actually achieved. To help understand this, first principles density functional theory (DFT) calculations have been

• . Based on the calculated energetics we propose that a low temperature rutile TiO2/TiCl4–EG process and rutile TiO2/TiCl4–GL process can lead to thicker hybrid films. Computational Methods All DFT calculations in this work were performed using the Vienna Ab initio Simulation Package (VASP) version 5.4 [49

• : 3s²3p⁵, C: 2s22p2 and H: 1s1. Calculations were performed using the Perdew–Burke–Ernzerhof (PBE) exchange–correlation functional [53]. The employed convergence criterion for the energy was 1 × 10−4 eV while that for the forces was −2 × 10−2 eV/Å. The geometry was optimized by relaxing the ionic

Design of surface nanostructures for chirality sensing based on quartz crystal microbalance

• Yinglin Ma,
• Xiangyun Xiao and
• Qingmin Ji

Beilstein J. Nanotechnol. 2022, 13, 1201–1219, doi:10.3762/bjnano.13.100

• ± 0.15, 1.81 ± 0.08, 1.37 ± 0.03, and 2.89 ± 0.09, respectively. Through further electrochemical tests, HPLC analysis, and theoretical calculations it was revealed that ʟ- and ᴅ-forms of SA-Cd exhibited mirror behaviors towards guest enantiomers, and HCP construction may enhance enantioselectivity. The

• most exposed surface of Au(324). The QCM adsorption in aqueous solutions of amino acids showed that ᴅ-type amino acids prefer to adsorb on the surface. The DFT calculations further proved that the enantioselective adsorption in this system is probably caused by the existence of chiral planes in the

Nonlinear features of the superconductor–ferromagnet–superconductor φ₀ Josephson junction in the ferromagnetic resonance region

• Aliasghar Janalizadeh,
• Ilhom R. Rahmonov,
• Sara A. Abdelmoneim,
• Yury M. Shukrinov and
• Mohammad R. Kolahchi

Beilstein J. Nanotechnol. 2022, 13, 1155–1166, doi:10.3762/bjnano.13.97

• models to explain our results in various limits. The paper is organized as follows. In section “Models and Method” we outline the theoretical model and discuss the methods of calculations. The ferromagnetic resonance and the effect of the system parameters on the anomalous damping dependence are

• , where ω = ωJ/ωF. From Equation 20 we get This equation allows one to determine analytically the frequency dependence of the amplitude. To find it, we solve Equation 21 by the Newton method. Results of the analytical calculations (blue dots), corresponding to Equation 21, and the numerical solution (red

• for αcrit as a function of Gr (Table 1). There is a good agreement between numerical and analytical results of the calculations for small products of Josephson-to-magnetic energy ratio and spin–orbit interaction. Conclusion The understanding of the nonlinear features of magnetization dynamics in

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