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Search for "calculations" in Full Text gives 702 result(s) in Beilstein Journal of Nanotechnology. Showing first 200.

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

Graphical Abstract
  • 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
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Published 25 Mar 2024

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

Graphical Abstract
  • 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
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Published 15 Mar 2024
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  • 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
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Published 12 Mar 2024

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

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  • 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
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Published 14 Feb 2024

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

Graphical Abstract
  • 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
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Published 13 Feb 2024

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

Graphical Abstract
  • 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
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Published 12 Feb 2024

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

Graphical Abstract
  • 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
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Published 07 Feb 2024

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

Graphical Abstract
  • 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
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Published 05 Feb 2024

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

Graphical Abstract
  • 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
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Published 15 Dec 2023

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

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  • 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
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Published 06 Dec 2023

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

Graphical Abstract
  • -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
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Published 21 Nov 2023

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

Graphical Abstract
  • . 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
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Published 15 Nov 2023

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

Graphical Abstract
  • 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
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Published 06 Nov 2023

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

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  • 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
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Published 02 Nov 2023

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

Graphical Abstract
  • 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
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Published 26 Sep 2023

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

Graphical Abstract
  • 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
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Published 26 Sep 2023

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

Graphical Abstract
  • . 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
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Published 31 Aug 2023

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

Graphical Abstract
  • 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
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Published 23 Aug 2023

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

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  • 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
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Published 01 Aug 2023

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

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  • . 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
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Published 02 Jun 2023

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

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  • 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
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Published 01 Jun 2023

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

Graphical Abstract
  • 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
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Published 17 May 2023

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

Graphical Abstract
  • 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
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Published 15 May 2023

Transferability of interatomic potentials for silicene

  • Marcin Maździarz

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

Graphical Abstract
  • 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
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Published 08 May 2023

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

Graphical Abstract
  • 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
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Published 03 May 2023
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