Electron-induced ligand loss from iron tetracarbonyl methyl acrylate

• Hlib Lyshchuk,
• Atul Chaudhary,
• Thomas F. M. Luxford,
• Miloš Ranković,
• Jaroslav Kočišek,
• Juraj Fedor,
• Lisa McElwee-White and
• Pamir Nag

Beilstein J. Nanotechnol. 2024, 15, 797–807, doi:10.3762/bjnano.15.66

• and support the interpretation of data by quantum chemical calculations. This way, both the dissociative ionization and dissociative electron attachment fragmentation channels are characterized. Considerable differences in the degree of precursor fragmentation in these two channels are observed

• experimental setups are combined with quantum chemical calculations to provide information about ligand loss pathways. The results are brought into context with the deposition experiments of Boeckers and coworkers [8]. Methods Synthesis of Fe(CO)4(C4H6O2) General considerations All reactions were carried out

• set to around 100 (M/ΔM). DFT calculations DFT-based structure optimization calculations have been performed using Gaussian 16 software [30]. All calculations were conducted using the commonly employed hybrid functional B3LYP [31] with a 6-31++G(d,p) [32][33] basis set and included the GD3 empirical

Level set simulation of focused ion beam sputtering of a multilayer substrate

• Alexander V. Rumyantsev,
• Nikolai I. Borgardt,
• Roman L. Volkov and
• Yuri A. Chaplygin

Beilstein J. Nanotechnol. 2024, 15, 733–742, doi:10.3762/bjnano.15.61

• sputtering of a multilayer substrate under FIB irradiation. The results of the calculations for narrow trenches and rectangular boxes with varying aspect ratios were compared with cross-sectional scanning transmission electron microscopy (STEM) images of experimental test structures fabricated in the silicon

• on evaluating the shape of milled dot and line structures with different depths. Numerical calculations Equation 1 was solved numerically on a primary three-dimensional regular rectangular computational grid with a cell (voxel) size equal to 0.3σ1 to find the function . The function S(x, y, t) was

• computational grid. The experimental angular dependences of the sputtering yield [24] and YSi(θ) [34] were used for the calculations of Fsp,i with μi values of 0.15 for SiO2 (i =1) [24] and 0.3 for Si (i = 2) [35]. The function at t=0 was specified by the structure of the Si substrate covered by a SiO2 layer

Elastic modulus of β-Ga₂O₃ nanowires measured by resonance and three-point bending techniques

• Annamarija Trausa,
• Sven Oras,
• Sergei Vlassov,
• Mikk Antsov,
• Tauno Tiirats,
• Andreas Kyritsakis,
• Boris Polyakov and
• Edgars Butanovs

Beilstein J. Nanotechnol. 2024, 15, 704–712, doi:10.3762/bjnano.15.58

• frequency calculations), inaccuracies in measuring these dimensions can cause a scattering effect on the elastic modulus [28]. In this work, this effect is further complicated by the fact that β-Ga2O3 NW cross-sections tend to deviate from the rectangular geometry (e.g., trapezoid), giving an additional

• error to the calculations which should be minimised via a thorough study of each individual nanostructure geometry [29]. The magnitude of the geometrical measurement error typically increases significantly for smaller NWs, since the relative measurement error is becoming comparable to the absolute value

Laser synthesis of nanoparticles in organic solvents – products, reactions, and perspectives

• Theo Fromme,
• Sven Reichenberger,
• Katharine M. Tibbetts and
• Stephan Barcikowski

Beilstein J. Nanotechnol. 2024, 15, 638–663, doi:10.3762/bjnano.15.54

Directed growth of quinacridone chains on the vicinal Ag(35 1 1) surface

• Niklas Humberg,
• Lukas Grönwoldt and
• Moritz Sokolowski

Beilstein J. Nanotechnol. 2024, 15, 556–568, doi:10.3762/bjnano.15.48

• the azimuthal orientations of the chains relative to the step edges [37]. The chains of NDCA grow along the [10] direction of the substrate and are, thus, orthogonal to the direction of the step edges, which are oriented along the [01] direction. Density functional theory calculations have shown that

Electron-induced deposition using Fe(CO)₄MA and Fe(CO)₅ – effect of MA ligand and process conditions

• Hannah Boeckers,
• Atul Chaudhary,
• Petra Martinović,
• Amy V. Walker,
• Lisa McElwee-White and
• Petra Swiderek

Beilstein J. Nanotechnol. 2024, 15, 500–516, doi:10.3762/bjnano.15.45

Potential of a deep eutectic solvent in silver nanoparticle fabrication for antibiotic residue detection

• Le Hong Tho,
• Bui Xuan Khuyen,
• Ngoc Xuan Dat Mai and
• Nhu Hoa Thi Tran

Beilstein J. Nanotechnol. 2024, 15, 426–434, doi:10.3762/bjnano.15.38

• located at 390 nm, which is suitable for SERS applications with 532 nm laser excitation. Besides, the shape of the UV–vis spectrum is in accordance with Mie scattering theory calculations, as reported in [39], proving the existence of Ag NPs in the solution. Moreover, the XRD pattern of the thin film

Unveiling the nature of atomic defects in graphene on a metal surface

• Karl Rothe,
• Nicolas Néel and
• Jörg Kröger

Beilstein J. Nanotechnol. 2024, 15, 416–425, doi:10.3762/bjnano.15.37

• missing C atoms, that is, defect 1 is compatible with a tetravacancy that was previously put forward by calculations accompanying an STM experiment [24]. The boundary of the tetravacancy is most likely lowered toward the metal surface allowing hybridization of the unsaturated C dangling bonds with

Modulated critical currents of spin-transfer torque-induced resistance changes in NiCu/Cu multilayered nanowires

• Mengqi Fu,
• Roman Hartmann,
• Julian Braun,
• Sergej Andreev,
• Torsten Pietsch and
• Elke Scheer

Beilstein J. Nanotechnol. 2024, 15, 360–366, doi:10.3762/bjnano.15.32

• number of contacted nanowires can be estimated to be around six in the present case; for detailed calculations see Supporting Information File 1. The maximal dV/dI is achieved at µ0H ≈ −21 mT/21 mT in the downsweep/upsweep of the magnetic field, respectively. The gradual changes in the dV/dI hysteresis

Comparative electron microscopy particle sizing of TiO₂ pigments: sample preparation and measurement

• Ralf Theissmann,
• Christopher Drury,
• Markus Rohe,
• Thomas Koch,
• Jochen Winkler and
• Petr Pikal

Beilstein J. Nanotechnol. 2024, 15, 317–332, doi:10.3762/bjnano.15.29

• calculations An initial estimate of the particle size range of the pigments under investigation was calculated by assuming a log-normal PSD around a median (μ*) of 100 nm and a distribution width (σ*) of 1.65 nm. In this “worst case” estimate, 99% of the particles have diameters in the range between 22 and 445

• particle size is the SSA, which is a good measure for non-porous, untreated, and nearly spherical TiO2 particles, independent of sample dispersion. However, we advise against using average ECD or MinFeret values for such calculations. To obtain reliable and accurate results over a wide range of particle

• , calculations, and graphics were performed using the R software [24], the fitdistrplus package, [25] and the graphical package ggplot2 [26]. Comparison of cumulative distribution curves measured by three different manufacturers using three different methods (M1: cross section, M2: dry, and M3: sonicated

Investigating structural and electronic properties of neutral zinc clusters: a G₀W₀ and G₀W₀Г₀⁽¹⁾ benchmark

• Sunila Bakhsh,
• Muhammad Khalid,
• Sameen Aslam,
• Muhammad Sohail,
• Muhammad Aamir Iqbal,
• Mujtaba Ikram and
• Kareem Morsy

Beilstein J. Nanotechnol. 2024, 15, 310–316, doi:10.3762/bjnano.15.28

• literature to study the stability of these structures. We further assess the electronic properties, including the ionization potential, using the all-electron FHI-aims code employing G0W0 calculations, and the G0W0Г0(1) correction for a few smaller clusters, which provides a better estimation of the

• functional theory (DFT) calculations at different levels of theory to study the transition states (vdW to semiconductor-like states) in Zn clusters. In addition, the approaches used to study the electronic properties, such as ionization potentials (IPs) of zinc, are based on the ∆-SCF methods; for some

• clusters have been reported in the literature. Our G0W0 calculations will provide a benchmark to help accelerate the research on clusters and creating materials with high stability that can be used for advanced energy storage applications [17][18][19]. In this work, we have employed the generalized

Exploring the relationships between physiochemical properties of nanoparticles and cell damage to combat cancer growth using simple periodic table-based descriptors

• Joyita Roy and
• Kunal Roy

Beilstein J. Nanotechnol. 2024, 15, 297–309, doi:10.3762/bjnano.15.27

• shows the number of compounds used in the training and test sets represented by Ntrain and Ntest, respectively. Additionally, R2 and , the determination coefficient and leave-one-out (LOO) cross-validation coefficient, were employed. Furthermore, external data prediction calculations were made using

Quantitative wear evaluation of tips based on sharp structures

• Ke Xu and
• Houwen Leng

Beilstein J. Nanotechnol. 2024, 15, 230–241, doi:10.3762/bjnano.15.22

• computation. Conversely, if the surrounding data points exceed the value of the feature point, the point is deemed invalid and should be excluded from subsequent calculations. This process is iterative and requires that the next potential feature point is continually identified. The column feature points can

Multiscale modelling of biomolecular corona formation on metallic surfaces

• Parinaz Mosaddeghi Amini,
• Ian Rouse,
• Julia Subbotina and
• Vladimir Lobaskin

Beilstein J. Nanotechnol. 2024, 15, 215–229, doi:10.3762/bjnano.15.21

• nm−2) and mass abundance (represented as a percentage of the total adsorbed mass). These calculations were performed utilizing the most recent KMC method modifications, including an alternative mode in which the acceptance–rejection criteria for incoming adsorbates are altered to allow replacement of

• concentration (per nm2) and mass abundance obtained from KMC simulations with NPs of radius 80 nm. These calculations have been done using the KMC method with displacements. Supporting Information Table S1: Adsorption free energies for each SCA on Al surfaces; Figure S1: Water density profiles for aluminum

Exploring disorder correlations in superconducting systems: spectroscopic insights and matrix element effects

• Vyacheslav D. Neverov,
• Alexander E. Lukyanov,
• Andrey V. Krasavin,
• Alexei Vagov,
• Boris G. Lvov and
• Mihail D. Croitoru

Beilstein J. Nanotechnol. 2024, 15, 199–206, doi:10.3762/bjnano.15.19

• construction, the resulting disorder correlation function has a power-law character. Moreover, it is Gaussian and stationary. Without loss of generality, we normalize the power-law series so that it has zero mean and the standard deviation as required by Equation 6. Numerical parameters In the calculations, we

• take N = 50, which our calculations show is sufficiently large to mitigate finite-size effects. BdG equations (Equation 2) are solved together with the self-consistency conditions (Equation 3) in the usual way until the order parameter and the Hartree potential reach a predefined accuracy threshold [63

• ][64]. Additionally, we determine the chemical potential μ from the condition that the average electron density ne is fixed. In the calculations, we choose ne = 0.875. This is quite far from the half-filling condition ne = 1, at which a singular van Hove singularity appears in the DOS in the middle of

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