Graphene removal by water-assisted focused electron-beam-induced etching – unveiling the dose and dwell time impact on the etch profile and topographical changes in SiO₂ substrates

• Aleksandra Szkudlarek,
• Jan M. Michalik,
• Inés Serrano-Esparza,
• Zdeněk Nováček,
• Veronika Novotná,
• Piotr Ozga,
• Czesław Kapusta and
• José María De Teresa

Beilstein J. Nanotechnol. 2024, 15, 190–198, doi:10.3762/bjnano.15.18

• of the etching procedure, we performed careful data treatment and detailed calculations of the AFM measurements of the etched profile width and depth as well as central deposit/protrusion width and height (see Figure 3C for a visual explanation). The meaningful parameters are presented in Figure 3C

Ferromagnetic resonance spectra of linear magnetosome chains

• Elizaveta M. Gubanova and
• Nikolai A. Usov

Beilstein J. Nanotechnol. 2024, 15, 157–167, doi:10.3762/bjnano.15.15

• nanoparticles are scarce [40]. Because of the well-known perfection of the crystal structure and shape of magnetosomes, in this paper most of the calculations are carried out for the case of moderate damping, κ = 0.05–0.1; however, the case of high damping, κ = 0.3, 0.5, is also briefly considered. Note that it

• observed at a larger magnetizing field. As Figure 1d shows, with an increase in the number of particles in the chain from 5 to 20, the position of the FMR resonance peak shifts to lower fields; however, for Np > 20 the position and shape of the FMR resonance peak remain practically unchanged. Calculations

• = 20–25. Therefore, in this work most of the calculations were carried out for magnetosome chains with Np = 20. As noted above, the experimental data on the value of the magnetic damping constant in assemblies of magnetic nanoparticles are scarce. Since magnetosomes grow inside a bacterium under strict

Determination of the radii of coated and uncoated silicon AFM sharp tips using a height calibration standard grating and a nonlinear regression function

• Perawat Boonpuek and
• Jonathan R. Felts

Beilstein J. Nanotechnol. 2023, 14, 1200–1207, doi:10.3762/bjnano.14.99

• higher frequency with low PSD value than sharp tips [8]. However, the aforementioned measurements are theoretical approaches lacking consideration of the measured point-to-point data of the scanline profile in an (x, y) coordinate system for calculations of the exact tip radius after the scan. In

A combined gas-phase dissociative ionization, dissociative electron attachment and deposition study on the potential FEBID precursor [Au(CH₃)₂Cl]₂

• Elif Bilgilisoy,
• Ali Kamali,
• Thomas Xaver Gentner,
• Gerd Ballmann,
• Sjoerd Harder,
• Hans-Peter Steinrück,
• Hubertus Marbach and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2023, 14, 1178–1199, doi:10.3762/bjnano.14.98

• gas-phase experiments under single-collision conditions and quantum mechanical calculations for data interpretation, in combination with FEBID in an UHV setup. The results of this study demonstrated that at 5 keV electron energy, FEBID deposits with 31–34 atom % Au content were attainable with this

• by the quantum chemical calculations. However, in one specific channel in the DI gas-phase study, a significant retention of the phosphorous at the gold precursor was found indicating significant surface effects. In the current study, we extended this approach to investigate the deposition of Au

• using [Au(CH3)2Cl]2 as a potential FEBID precursor. The FEBID in an UHV setup was conducted, in conjunction with a gas-phase study on the electron energy dependence of the fragmentation of this compound through DI and DEA. Moreover, quantum chemical calculations were used to determine the dominating

A bifunctional superconducting cell as flux qubit and neuron

• Dmitrii S. Pashin,
• Pavel V. Pikunov,
• Marina V. Bastrakova,
• Andrey E. Schegolev,
• Nikolay V. Klenov and
• Igor I. Soloviev

Beilstein J. Nanotechnol. 2023, 14, 1116–1126, doi:10.3762/bjnano.14.92

• -to-output transformation function (sigma-neuron). Preliminary calculations have shown that under certain conditions, such a neuron can operate successfully in both classical and quantum modes [24][26][28][30]. The energy of the system in the Hamiltonian formalism can be expressed as follows: where

• adiabatic energy levels at anticrossing τLZ. The estimates obtained in the framework of the two-level model are in good agreement with the numerical calculations (solid lines in Figure 2a,b) of the Schrödinger time-dependent equation by the Crank–Nicolson method [46] based on the Magnus decomposition for

• correspond to the rise/fall rates of the applied flux and the normalised inductance of the cell, respectively. The calculations show that as the inductance of the parametron l and the performance of it increases, the requirements for system temperature control also increase, necessitating increasingly lower

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

• . Our DFT calculations for the Au-fcc(011)/Ge(001) junction show how the presence of defects in the interface layer can help to stabilize the atomic pattern, consistent with microscopic images. Although the Au-hcp/Ge interface is characterized by a similar interface energy, it reveals large atomic

• power, the atomic structure and specific properties of various interfaces have been successfully studied using first principle calculations [8][9][10][11][12][13]. Up to very high pressures, gold crystallizes in the fcc phase [14] with the ABC repeating pattern of hexagonal planes in the [111] direction

• principles calculations of the cohesive energy and elastic constants as well as phonon dispersion relations show stability of both hcp and dhcp polytypes of gold [24]. Ab initio studies indicate higher stability of the fcc phase and a tendency towards hcp → fcc phase transformation. However, the calculated

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

• devices. Solid mechanics and electrostatics modules were coupled to facilitate the piezoelectricity calculations. As shown in Figure 2, the symmetry condition is used to reduce the computation cost of the simulations. Analogous to our AFM and KPFM experiments, the sample edges are fixed. Additionally, the

Experimental investigation of usage of POE lubricants with Al₂O₃, graphene or CNT nanoparticles in a refrigeration compressor

• Kayhan Dağıdır and
• Kemal Bilen

Beilstein J. Nanotechnol. 2023, 14, 1041–1058, doi:10.3762/bjnano.14.86

• kinematic viscosity expression given in Equation 1 was adapted according to the uncertainty analysis relation given in Equation 2, and the uncertainty amounts for the kinematic viscosity calculations within the scope of this study were calculated with the help of Equation 3. The maximum uncertainty amount

Fragmentation of metal(II) bis(acetylacetonate) complexes induced by slow electrons

• Janina Kopyra and
• Hassan Abdoul-Carime

Beilstein J. Nanotechnol. 2023, 14, 980–987, doi:10.3762/bjnano.14.81

• planar to the tetrahedral configuration [25]. This change of geometry has been calculated for CuL2, for which one of the ligands rotates by 90° from the planar configuration [15]. Note that the planar anion may also co-exist, but this configuration is unstable [15]. Surprisingly from the DFT calculations

• , the neutral structure of ML2 (M: Mn, Ni, Co, and Zn) exhibits the same configuration as the stable anion [ML2]− [16][17][18][19]. According to DFT calculations, the [ML2]− anion configuration is lower in energy than the neutral configuration [15][16][17][18][19]. It has also been shown that the metal

Isolation of cubic Si₃P₄ in the form of nanocrystals

• Polina K. Nikiforova,
• Sergei S. Bubenov,
• Vadim B. Platonov,
• Andrey S. Kumskov,
• Nikolay N. Kononov,
• Tatyana A. Kuznetsova and
• Sergey G. Dorofeev

Beilstein J. Nanotechnol. 2023, 14, 971–979, doi:10.3762/bjnano.14.80

• calculations; semiconductor nanocrystals; silicon phosphide; Introduction Advancements in electronics and related fields are calling for new ways of synthesizing compounds. Subsequently, recognizing and utilizing the special properties of nanoparticles (NPs) of new materials using emerging methods offers a

• calculations in the GGA approximation, a pseudocubic defective zinc blende Si3P4 phase was predicted to possess lattice constants a = 5.038 Å and c = 5.038 Å consistent with our experimental results [11]. Given that the values of the parameters a and c cannot be experimentally discerned, the lattice was

• analysis for the Si3P4 unit cell yields Γoptic = A1 + E + 2T1 + 3T2, Raman active vibrations of the representations A1, as well as E and T2, totaling five prior to splitting. DFT calculations were used to tentatively assign symmetries to the observed Raman modes (Table 2). The resultant structural

Ni, Co, Zn, and Cu metal-organic framework-based nanomaterials for electrochemical reduction of CO₂: A review

• Ha Huu Do and
• Hai Bang Truong

Beilstein J. Nanotechnol. 2023, 14, 904–911, doi:10.3762/bjnano.14.74

• . To gain insights into the reaction pathway and to provide explanations for the observed outcome, the research team employed computational science techniques. Density functional theory (DFT) calculations implied that Co-PMOF possessed the lowest total free energy leading to its superiority as a

• −1.0 V (RHE), whereas the values were 48.8% and 34.7% for Fe-doped ZIF-8 and Ni-doped ZIF-8 at −1.2 V (RHE), respectively (Figure 4b). These results were confirmed by theoretical calculations, which indicated the lowest COOH adsorption energy of Cu-doped ZIF-8 (Figure 4c). Cu-based MOF nanomaterials Cu

Two-dimensional molecular networks at the solid/liquid interface and the role of alkyl chains in their building blocks

• Suyi Liu,
• Yasuo Norikane and
• Yoshihiro Kikkawa

Beilstein J. Nanotechnol. 2023, 14, 872–892, doi:10.3762/bjnano.14.72

• on HOPG has been reported in some cases [44][45][46], but the flat-on orientation is more favorable [47][48][49]. For an example of the flat-on orientation, density functional theory (DFT) calculations revealed the optimized geometry of n-dodecane adsorbed onto C96H24 as a HOPG model (Figure 2a). The

• ) as a reference can provide precise 2D structures, including intermolecular distances and molecular orientations. To study the adsorption of alkane on graphite, computational simulations such as molecular mechanics and DFT calculations with the local density approximation have been applied [48][49][53

• ][54][55]. Recently, dispersion-corrected DFT calculations have quantitatively revealed the interactions between n-alkanes and circumcoronene as models of molecular adsorption on HOPG [47]. As the number of carbon atoms in the n-alkane increased, the adsorption energy increased by −1.85 kcal/mol per

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

• derived from quantum mechanics calculations [33][34] and allow one to model the formation and breaking of bonds with good precision and reasonable computation costs. For our simulations, this information is of critical importance since it allows us to describe precisely the interactions taking place

• in this study. In contrast, the simplicity of the Morse potential allowed us to represent the interactions between the argons atoms with full valence band and the sample atoms. As described in [26], a set of DFT calculations were performed using VASP to compute the Morse potential for argon–silicon

Investigations on the optical forces from three mainstream optical resonances in all-dielectric nanostructure arrays

• Guangdong Wang and
• Zhanghua Han

Beilstein J. Nanotechnol. 2023, 14, 674–682, doi:10.3762/bjnano.14.53

• . The transmission spectrum through a periodic disk array and the electromagnetic fields in resonance were numerically investigated by the finite element method (FEM) implemented in the commercial software COMSOL Multiphysics. In all calculations, we investigated the generated optical forces on

• . Furthermore, our calculations show that even for nanoscale spheres, the quasi-BIC resonance can still provide a large optical force that allows for an effective trapping of these spheres. Results and Discussion Figure 1a illustrates the schematic of the metasurface structure, where the small green objects on

• , respectively. In this work, we use a small virtual cube to accommodate a small object (i.e., the PS sphere) and all surfaces of the cube are in water. The electromagnetic fields at the six surfaces of the virtual cube are used to calculate the optical force according to Equation 2. With numerical calculations

Metal-organic framework-based nanomaterials as opto-electrochemical sensors for the detection of antibiotics and hormones: A review

• Akeem Adeyemi Oladipo,
• Saba Derakhshan Oskouei and
• Mustafa Gazi

Beilstein J. Nanotechnol. 2023, 14, 631–673, doi:10.3762/bjnano.14.52

• behaviour even further. Through variation in temperature resistivity, Clough et al. [83] demonstrated band-like metallic conductivity in cobalt-based MOF. The ferroelectric characteristics of MOFs have not yet been extensively investigated experimentally. However, calculations based on density functional

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

• 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

• the mouth entrance. It was also found, that the particular angle ϕmin = −0.4π is very close to the optimum. This value was actually used for all the simulations presented in the previous Figures 2–5 and to record the movie in the Supporting Information File 1. The same calculations were done for a

• following established protocols [63][64][65][66][67][68]. For all results presented below, the number Np = 50 was fixed as a compromise between a statistically representative value and the computational cost of the calculations. It was supposed that every particle interacts viscously with a “water flow

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

• is possible to identify bands of heat flow through systems and the ever present corner cutting. This type of behaviour has been seen in various calculations for serpentine [22] and labyrinthine nanowires [30]. Corner cutting occurs more strongly in the diffusive heat equation solutions and in PMC

• these theoretical calculations. Weighted conductance estimate The conductance estimate used in Figure 4 calculates the conductance by constructing a theoretical straight wire from the conductance of a 0° wire and the conductance of a wire where the lattice is oriented matching the angle of the angled

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• single-layer silicon, polymorphs was examined. Structural and mechanical properties of flat, low-buckled, trigonal dumbbell, honeycomb dumbbell, and large honeycomb dumbbell silicene phases, were obtained using density functional theory and molecular statics calculations with Tersoff, MEAM, Stillinger

• availability of experimental data is actually limited to the silicene grown on supports, a pristine free-standing single-layer sheet of silicene has not yet been discovered [4][13]. Therefore, we must use ab initio calculations. Unfortunately, also ab initio calculations, most often DFT, differ in the

• cohesive energy, average bond length, average height, 2D elastic constants, as well as phonon data are determined here using a single consistent first-principles approach as described in the next section “Ab initio calculations”. These data were further considered as reference data and marked as “valueDFT

SERS performance of GaN/Ag substrates fabricated by Ag coating of GaN platforms

• Magdalena A. Zając,
• Bogusław Budner,
• Malwina Liszewska,
• Bartosz Bartosewicz,
• Łukasz Gutowski,
• Jan L. Weyher and
• Bartłomiej J. Jankiewicz

Beilstein J. Nanotechnol. 2023, 14, 552–564, doi:10.3762/bjnano.14.46

• layers, calculations of the layer growth rate as a function of time for the MS method and the number of laser pulses for the PLD method were performed. In the next step, we calculated the number of laser pulses necessary to deposit by PLD Ag layers with a thickness comparable to Ag layers deposited using

• [32]. Calculations were based on the intensity of the peak at 1078 cm−1, which is the most intense of all peaks in the pMBA spectrum. To determine EFs, a Raman measurement of pMBA adsorbed on the surface of a polished platinum plate was additionally made. The procedure for the analyte deposition on

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

• magnetic nanoparticles in a liquid, an increase of the dc magnetic field leads to a decrease in the area of the hysteresis loop for both parallel and perpendicular configurations of external magnetic fields. Analytical and numerical calculations of the dynamics of the nanoparticle magnetization in an ac

Conjugated photothermal materials and structure design for solar steam generation

• Chia-Yang Lin and
• Tsuyoshi Michinobu

Beilstein J. Nanotechnol. 2023, 14, 454–466, doi:10.3762/bjnano.14.36

• can be predicted by density functional theory (DFT) calculations of the conjugated structures. This is an advantage over other carbon materials, even if they are of the same chemical composition [18][19][20][21][22]. We review the recent progress in the material development of conjugated solar

Molecular nanoarchitectonics: unification of nanotechnology and molecular/materials science

• Katsuhiko Ariga

Beilstein J. Nanotechnol. 2023, 14, 434–453, doi:10.3762/bjnano.14.35

• . Foster, Kawai, and co-workers have investigated the zero-bias peak at the center of an armchair-type graphene nanoribbon on a AuSix/Au(111) surface using a combination of low-temperature scanning tunneling microscopy/spectroscopy and density functional theory calculations [116]. The zero-bias peak at the

Evaluation of electrosynthesized reduced graphene oxide–Ni/Fe/Co-based (oxy)hydroxide catalysts towards the oxygen evolution reaction

• Karolina Cysewska,
• Marcin Łapiński,
• Marcin Zając,
• Jakub Karczewski,
• Piotr Jasiński and
• Sebastian Molin

Beilstein J. Nanotechnol. 2023, 14, 420–433, doi:10.3762/bjnano.14.34

• calculations were determined based on the survey spectra collected in a wide range of binding energies, while valence state calculations were based on the high-resolution spectra. The C 1s peak (285.0 eV) was used to correct the results. Analysis of XPS spectra was performed with the Casa-XPS software using a

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

• , position, and width of the plasmonic absorption and will be further elaborated in the subsequent sections. Plasmon absorption is also determined by the nanoparticle shape, which, although it does not appear in the plasmonic frequency equation, manifests as a shape/size factor in the calculations of the

• continually improving computational resources, allowing for more complex calculations of extinction properties as well as PT conversion, modelling techniques are expected to play a symbiotic part with experiments in PT research. Understanding the processes that lead to the conversion of light to heat is

• can be effective [86][87][88][89]. A few governing equations which allow to predict the different aspects of PPT energy conversion are discussed next. They can be of use to explicitly select a material/morphology/matrix based on the application it is being considered for. 3 Calculations in PT heating

The steep road to nonviral nanomedicines: Frequent challenges and culprits in designing nanoparticles for gene therapy

• Yao Yao,
• Yeongun Ko,
• Grant Grasman,
• Jeffery E. Raymond and
• Joerg Lahann

Beilstein J. Nanotechnol. 2023, 14, 351–361, doi:10.3762/bjnano.14.30

• , specifically for dose/particle calculations. Lastly, a volume or mass distribution should be presented. Dynamic light scattering (DLS) is often be used for the inspection of aqueous suspensions with results bedeviled by the normal constraints of DLS and ensemble detection [64]. Both disc centrifugation and