Density functional theory study of Au-fcc/Ge and Au-hcp/Ge interfaces

• Olga Sikora,
• Małgorzata Sternik,
• Benedykt R. Jany,
• Franciszek Krok,
• Przemysław Piekarz and
• Andrzej M. Oleś

Beilstein J. Nanotechnol. 2023, 14, 1093–1105, doi:10.3762/bjnano.14.90

• tunnelling microscopy. However, experimental data provide only partial insight into the formation of interfaces, and the interpretation of microscopic images is often ambiguous. Various simulation techniques can be used to resolve the uncertainties and reveal mechanisms stabilizing the observed interfaces

Spatial mapping of photovoltage and light-induced displacement of on-chip coupled piezo/photodiodes by Kelvin probe force microscopy under modulated illumination

• Zeinab Eftekhari,
• Nasim Rezaei,
• Hidde Stokkel,
• Jian-Yao Zheng,
• Andrea Cerreta,
• Ilka Hermes,
• Minh Nguyen,
• Guus Rijnders and
• Rebecca Saive

Beilstein J. Nanotechnol. 2023, 14, 1059–1067, doi:10.3762/bjnano.14.87

• to the flexible center of the membrane and clamped edges, and it is not attributed to the variation of induced photovoltage. The simulation results of the same device (Figure 3d) confirm the shape and range of displacement mapping over the active area. It is instructive to note that ideally the

• displacements of the light-driven membrane are in good agreement with the simulation results. Moreover, time-dependent AFM was used to investigate position-dependent and size-dependent displacement of piezoelectric actuators driven by an electrical bias. Deviations from the expected membrane behavior stress the

• 5.6 × 5.6 mm2 are mapped. The dashed black circle marks the hole etched on the backside of the silicon substrate. (b) The surface photovoltage of each measured point. (c) Displacement normalized to the corresponding photovoltage at each point. (d) Simulation results of the same sample. Color map of

Metal-organic framework-based nanomaterials for CO₂ storage: A review

• Ha Huu Do,
• Iqra Rabani and
• Hai Bang Truong

Beilstein J. Nanotechnol. 2023, 14, 964–970, doi:10.3762/bjnano.14.79

• amount of absorbed CO2 was significantly improved. Notably, the optimal Mg-MOF-74/graphene-based composite yielded a high CO2 adsorption capacity of 8.4 mmol·g−1 at 298 K and 1 bar. Grand canonical Monte Carlo simulation for CO2 storage prediction Grand canonical Monte Carlo (GCMC) simulation is an

Biomimetics on the micro- and nanoscale – The 25th anniversary of the lotus effect

• Matthias Mail,
• Kerstin Koch,
• Thomas Speck,
• William M. Megill and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 850–856, doi:10.3762/bjnano.14.69

• new research techniques and methodologies that enabled detailed investigation of biological archetypes. High-detail microscopy, analysis systems, and novel simulation tools helped to decode the secrets of nature, while new fabrication techniques helped to transfer these findings into technical

• suspension feeding in common Crustacea. The results show that a system combining long and short setae with different mechanical properties has the best performance. The numerical simulation can in future be easily adapted to other systems and therefore be used for biomimetic developments (e.g., in the field

Ultralow-energy amorphization of contaminated silicon samples investigated by molecular dynamics

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

Beilstein J. Nanotechnol. 2023, 14, 834–849, doi:10.3762/bjnano.14.68

• simulations [39]. Molecular dynamics setup The simulation system is made of a box periodic in X and Y dimensions, and aperiodic in the Z dimension. It contains a sample of 5248 atoms (silicon and a thin layer of water molecules). The simulations are performed using the LAMMPS molecular dynamics code on the

• selected 0°, 30°, 45°, 60°, 75°, and 83° with respect to the surface normal to cover the full range. We will specifically elaborate the discussion of the grazing incidence angles, which are of interest regarding the applications of ultralow-energy Ar ion beams. The innovative parts of the simulation

• implantation of higher-energy argon ions. To elaborate the analysis of the amorphization coefficient, we plotted the variation of the thickness for each region of interest for all simulation conditions. In Figure 3, we show the evolution of the slab thickness for the amorphous and partially amorphous regions

Cross-sectional Kelvin probe force microscopy on III–V epitaxial multilayer stacks: challenges and perspectives

• Mattia da Lisca,
• José Alvarez,
• James P. Connolly,
• Nicolas Vaissiere,
• Karim Mekhazni,
• Jean Decobert and
• Jean-Paul Kleider

Beilstein J. Nanotechnol. 2023, 14, 725–737, doi:10.3762/bjnano.14.59

• minimize the Dember effect since its contribution becomes significant only under high-injection conditions [20]. KP modelling In order to analyse the experimental characterization, scanning KP simulation was performed using the ATLAS software from Silvaco Inc. [21], controlled by the in-house software

• . Additionally, the detected surface potential change related to the space charge region at the GaInAsP:Zn/GaInAs:Zn interface is higher and closer to the simulation. As described in the Experimental section (“Kelvin probe force microscopy”), the SPV can be calculated by applying Equation 2 to the experimental

Humidity-dependent electrical performance of CuO nanowire networks studied by electrochemical impedance spectroscopy

• Jelena Kosmaca,
• Juris Katkevics,
• Jana Andzane,
• Raitis Sondors,
• Liga Jasulaneca,
• Raimonds Meija,
• Kiryl Niherysh,
• Yelyzaveta Rublova and
• Donats Erts

Beilstein J. Nanotechnol. 2023, 14, 683–691, doi:10.3762/bjnano.14.54

• analysis (FRA) “Fit and Simulation 1.7”, which uses a non-linear least squares methods defined elsewhere [35]. For the impedance spectra, error values of the Kramers–Kronig complex test (Pseudo chi square) were in the interval from 1.55 × 10−4 to 1.0 × 10−3, “pseudo chi square real” was less than 1.0 × 10

Suspension feeding in Copepoda (Crustacea) – a numerical model of setae acting in concert

• Alexander E. Filippov,
• Wencke Krings and
• Stanislav N. Gorb

Beilstein J. Nanotechnol. 2023, 14, 603–615, doi:10.3762/bjnano.14.50

• these tips are also rather soft and flexible, similar to attachment hairs in insects showing high adhesion at the tips [58]; for in-depth reviews, see [59][60][61]. In contrast, the tips of the long setae did not emit blue signals. The simulation presented here takes into account the actual physical

• note that the large steps in the curves are not caused by the accuracy of the calculations, but appear only as an “optical illusion” due to the presentation of the figure in limited size. In fact, each step is one of the consumption avalanches that appear quasi-periodically during the simulation. At

• simulation are summarized in Figure 6. As seen directly from the plots, the well-pronounced threshold angle is ϕmin = −0.375π. Below this threshold, there is practically zero food consumption. Paradoxically, the quantity of ingested particles is even smaller than in the reference system without setae, that

Thermal transport in kinked nanowires through simulation

• Alexander N. Robillard,
• Graham W. Gibson and
• Ralf Meyer

Beilstein J. Nanotechnol. 2023, 14, 586–602, doi:10.3762/bjnano.14.49

• investigations of kinked, serpentine, or chicaned nanowires, that is, wires with one or more right angles preventing a straight path along the wire between two temperature-controlled areas. While there are studies devoted to simulation [15][16], several examples of synthesis for these nanowires and nanosystems

• noticeable at higher temperatures. This trend couples with system dimensions, where shorter systems exhibit more noticeable effects than longer ones at the same temperature. Overall, both simulation and experiment find significant reductions in thermal transport when bends or kinks are introduced, though the

• to thermal transport, as well as a phonon Monte Carlo (PMC) simulation [26][27][28][29]. MD results will additionally be investigated for effects of lattice orientation in the wires and compared to a simple theoretical investigation of the LoS in these wires. The MD and PMC results cover different

Transferability of interatomic potentials for silicene

• Marcin Maździarz

Beilstein J. Nanotechnol. 2023, 14, 574–585, doi:10.3762/bjnano.14.48

• height h (Å), 2D elastic constants Cij (N/m), 2D Kelvin moduli Ki (N/m), mean absolute percentage error (MAPE) (%), and relative performance measured as normalized timesteps/second in molecular dynamics (MD) simulation. Supporting Information Crystallographic Information Files (CIF) for polymorphs of

Observation of multiple bulk bound states in the continuum modes in a photonic crystal cavity

• Rui Chen,
• Yi Zheng,
• Xingyu Huang,
• Qiaoling Lin,
• Chaochao Ye,
• Meng Xiong,
• Martijn Wubs,
• Yungui Ma,
• Minhao Pu and
• Sanshui Xiao

Beilstein J. Nanotechnol. 2023, 14, 544–551, doi:10.3762/bjnano.14.45

• simulation and experiment. After exciting the BIC cavity at different positions, different resonance peaks are observed. The physical origin of the dependence between the resonance peak and the illuminating position is explained by analyzing the mode profile distribution and further verified by numerical

• influenced by both the radiative part Qr and a nonradiative part Qnr via 1/Q = 1/Qr + 1/Qnr provided that the material is lossless. Qnr incorporates defects such as structural disorder, surface roughness, and fabrication errors. The simulation of the unit cell was performed by COMSOL Multiphysics with

• composed of the same nanoblocks as illustrated in Figure 1a, but with a different period Pb = 800 nm, as shown in Figure 2a. Considering the simulation resources, the numbers of nanoblocks in regions A (Na) and B (Nb) were chosen to be nine and six, respectively. The band diagrams of the structures in

Specific absorption rate of randomly oriented magnetic nanoparticles in a static magnetic field

• Ruslan A. Rytov and
• Nikolai A. Usov

Beilstein J. Nanotechnol. 2023, 14, 485–493, doi:10.3762/bjnano.14.39

• in the vicinity of the FFP has been obtained considering an inhomogeneous dc magnetic field created by two opposite magnetic fluxes, for the case of assemblies with different nanoparticle size distributions. Results and Discussion Numerical simulation Let us consider a dilute assembly of magnetic

• combined action of ac and dc magnetic fields is studied using a numerical simulation based on the solution of the stochastic Landau–Lifshitz equation [17][20][22][23][26]. The SAR of a randomly oriented assembly is calculated in terms of the area of the dynamic hysteresis loop according to the well-known

A mid-infrared focusing grating coupler with a single circular arc element based on germanium on silicon

• Xiaojun Zhu,
• Shuai Li,
• Ang Sun,
• Yongquan Pan,
• Wen Liu,
• Yue Wu,
• Guoan Zhang and
• Yuechun Shi

Beilstein J. Nanotechnol. 2023, 14, 478–484, doi:10.3762/bjnano.14.38

• µm in interval steps of 4 μm in the simulation. wGe is the width of the output Ge waveguide, which is set to 4 μm. The CAE we designed is used to replace a linear grating at the front of the tapered gratings. The focusing effect of the CAE is conducive to coupling the light incident on the surface of

• value of Pout/Pin is around 0.647 obtained from simulation. Thus, an IL value of around 8 dB has been calculated using Equation 2. In order to highlight the advantages of our proposed MIR FGC with a CAE, we have simulated the coupling efficiency of MIR grating couplers with different numbers of CAE and

• conventional tapered linear gratings, as shown in Figure 5. The simulation conditions are Λ = 4.5 μm, f = 0.5, θ = 15°, and hetch = 2 μm. d of the first CAE is 4.35 μm, α of the CAEs is 120°, and period and duty cycle of the CAEs are 4.25 μm and 0.76, respectively. Comparing the coupling efficiency of MIR FGCs

Plasmonic nanotechnology for photothermal applications – an evaluation

• A. R. Indhu,
• L. Keerthana and
• Gnanaprakash Dharmalingam

Beilstein J. Nanotechnol. 2023, 14, 380–419, doi:10.3762/bjnano.14.33

Overview of mechanism and consequences of endothelial leakiness caused by metal and polymeric nanoparticles

• Magdalena Lasak and
• Karol Ciepluch

Beilstein J. Nanotechnol. 2023, 14, 329–338, doi:10.3762/bjnano.14.28

• NPs with VE-cad was the phosphorylation of its tyrosine residues stimulated by NPs and actin remodeling, which is crucial for leakiness. It is noteworthy that the computer simulation methods used by Lee et al. showed that Au NPs interact with the extracellular EC1 domain of cadherin [21]. Similarly

A distributed active patch antenna model of a Josephson oscillator

• Vladimir M. Krasnov

Beilstein J. Nanotechnol. 2023, 14, 151–164, doi:10.3762/bjnano.14.16

• direct numerical simulation of the sine-Gordon Equation 3 for up and down current sweep. The red line shows the analytic solution with the excess current given by Equation 24. The agreement between exact (without linearization) numeric and (approximate) analytic solutions is quite good. It is seen that a

Batch preparation of nanofibers containing nanoparticles by an electrospinning device with multiple air inlets

• Dong Wei,
• Chengwei Ye,
• Adnan Ahmed and
• Lan Xu

Beilstein J. Nanotechnol. 2023, 14, 141–150, doi:10.3762/bjnano.14.15

• were higher than those prepared by other high-yield electrospinning devices. Keywords: batch preparation; electric field simulation; electrospinning device; functional nanofibers; nanoparticles; Introduction In recent years, due to the characteristics of high specific surface area, good electrical

• 100 nanofibers from ten SEM images of each sample. Simultaneously, the element distribution on the sample surface was characterized by a desktop SEM (TM3030, Hitachi LTD.). Electric field simulation Maxwell 3D was used to simulate the electric field distribution of EMAI under different voltages (40

• , 50, and 60 kV). A simplified 3D model of the porous copper spinneret with a diameter of 70 mm and a height of 45 mm is shown in Figure 1b. Ten holes with a diameter of 2 mm were drilled into the spinneret. The specific simulation parameters were as follows: The conductivity of copper was 5.8 × 1011

Intermodal coupling spectroscopy of mechanical modes in microcantilevers

• Ioan Ignat,
• Bernhard Schuster,
• Jonas Hafner,
• MinHee Kwon,
• Daniel Platz and
• Ulrich Schmid

Beilstein J. Nanotechnol. 2023, 14, 123–132, doi:10.3762/bjnano.14.13

• plain microcantilever, one with an AFM tip has certain peculiarities to it. Table 1 shows the eigenmodes and their frequencies of the modes of interest in the cantilever used, measured using a LDV. Alongside it, in the last column, we provide FEM simulation estimations for the frequencies. The

• the graph. MSA measurements showing the difference in modeshapes between the third order torsional modes investigated in the main text. (a) is T3’ with a node much closer to the added mass of the tip. (b) is T3, with nodes closer to their expected positions. Inset: FEM simulation of T3 eigenmode. (a

Characterisation of a micrometer-scale active plasmonic element by means of complementary computational and experimental methods

• Ciarán Barron,
• Giulia Di Fazio,
• Samuel Kenny,
• Silas O’Toole,
• Robin O’Reilly and
• Dominic Zerulla

Beilstein J. Nanotechnol. 2023, 14, 110–122, doi:10.3762/bjnano.14.12

• a LIA. This also provides great insight into nanomechanical thermal interactions. Knowledge of both physical parameters, the optical response, and heating allows cross-verification and understanding of the underlying mechanisms causing changes in the active plasmonic element. The FEM simulation

• of reflectivity at different incoming excitation angles, computed by means of COMSOL optical simulations. A two-dimensional simulation space was set up in COMSOL, and the electromagnetic waves in the frequency domain module were used to set up the problem (see Figure 5). The input port was set to

• simulate an incoming TM wave, and Floquet periodic conditions were imposed on the side boundaries. A perfectly matched layer (PML) was added on top of the air layer in order to avoid back reflection. Total reflectivity data were collected at the output port. Integrating this simulation setup with the

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

• additional processing means, such as mechanical alignment and intensive substrate cooling. The stage of experimental studies of the sample structure is necessary to identify the real structure of the nanocomposite and to compare the data with previously obtained simulation results. This current work is aimed

• depends on the structure of the systems considered, as well as on problems that are solved in the simulation. The determination of parameters used to describe different types of interactions in modeling magnetic systems requires additional numerical and experimental investigations. For this reason, the

• representing the magnetic spin of the particle, ωi is the magnetic moment, and ℏ is the Planck constant. This approach to calculate spin temperature was proposed in [44]. The approach described in this paper and originally proposed by the authors [40] is implemented using direct simulation methods. At each

Atmospheric water harvesting using functionalized carbon nanocones

• Fernanda R. Leivas and
• Marcia C. Barbosa

Beilstein J. Nanotechnol. 2023, 14, 1–10, doi:10.3762/bjnano.14.1

• wettability variations combined with a nanometric design to improve water flow [39][40]. The paper is organized as follows: In the section “Model and Simulation Details”, the model is presented and the simulation method is explained. In the “Results and Discussion” section, the simulation results are shown

• and the water harvesting by the nanocone for different hydrophilic interactions is evaluated. Section “Conclusion” summarize the results. Model and Simulation Details The system is illustrated in Figure 1. It is composed of a conical carbon nanochannel between two slabs with a length of 50 Å. One slab

• during the simulation. The system shown in Figure 1 is made of a reservoir of size 50 × 54 × 50 Å3. This reservoir has two regions, namely a liquid water region on the left and a water vapor region on the right. The number of water molecules in this simulation is 1473. The density of the vapor system is

Structural studies and selected physical investigations of LiCoO₂ obtained by combustion synthesis

• Monika Michalska,
• Paweł Ławniczak,
• Tomasz Strachowski,
• Adam Ostrowski and
• Waldemar Bednarski

Beilstein J. Nanotechnol. 2022, 13, 1473–1482, doi:10.3762/bjnano.13.121

• simulation of the experimental spectra, we obtained the parameters of the spectroscopic coefficients of the g-tensor for the two Ni3+ ions, which are presented in Figure 8. The spin-Hamiltonian parameters indicate that complex Ni(I) has axial symmetry and complex Ni(II) is non-axial. The values of the

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

• the power supply = 398 mV. Array-b was then constantly biased at for the subsequent analysis of inter-array coupling. The results of the simulation with two biased arrays are represented in Figure 6c. They show the calculated IVC of array-a at constantly biased array-b as well as the calculated

Double-layer symmetric gratings with bound states in the continuum for dual-band high-Q optical sensing

• Chaoying Shi,
• Jinhua Hu,
• Xiuhong Liu,
• Junfang Liang,
• Jijun Zhao,
• Haiyan Han and
• Qiaofen Zhu

Beilstein J. Nanotechnol. 2022, 13, 1408–1417, doi:10.3762/bjnano.13.116

• controlling the cavity length of the structure. Further, the two types of BIC can be converted into quasi-BIC (QBIC) by either changing the spacing between adjacent gratings or changing the distance between the upper and lower gratings. The simulation results show that the dual-band high-performance sensor is

• obtain a high Q-factor, it is required that the optical field is trapped in a grating-based resonant cavity. Theoretically, the BIC is a completely confined bound mode and cannot be excited [17]. However, the simulation results show that the artificial BIC can be transformed into a high-Q resonance with

• fabrication of the device requires removing the silicon handle and BOX layer twice (it makes the structure symmetrical), which makes the fabrication challenging to some extent. However, the simulation results show that the symmetrical structure of the device can improve the performance of the sensor. The h

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

• quantitative analysis, but as the sample images and the curves in Figure 3 indicate, the air layers showed the expected behavior and disappeared faster in cases where the samples were placed deeper in the water as in those samples placed closer to the water surface. 3.3 Simulation of static durability for