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

Quasi-guided modes resulting from the band folding effect in a photonic crystal slab for enhanced interactions of matters with free-space radiations

• Kaili Sun,
• Yangjian Cai,
• Uriel Levy and
• Zhanghua Han

Beilstein J. Nanotechnol. 2023, 14, 322–328, doi:10.3762/bjnano.14.27

• , Qtotal is determined solely by Qrad of the structure. Its value or the radiation loss can be obtained from the real and imaginary parts of its complex eigenfrequency from the numerical calculations. The calculated Q-factors of these QGMs are presented in Figure 3a. The value is infinite at the Γ point

Spin dynamics in superconductor/ferromagnetic insulator hybrid structures with precessing magnetization

• Yaroslav V. Turkin and
• Nataliya Pugach

Beilstein J. Nanotechnol. 2023, 14, 233–239, doi:10.3762/bjnano.14.22

• in [18][19]. In these works, calculations based on Usadel equations combined with adiabatic, nonstationary boundary conditions were made. We show that the adiabatic approximation is useful in a wide range of magnetization precession frequencies. The main goal of our theory is to describe the dynamic

• to the Fermi distribution function. Results and Discussion For the numerical calculations, we have considered niobium as a superconducting metal with the following parameters: Tc = 9.2 K, Δ(0) ≈ 1.76kB·Tc = 1.4 meV, D = 0.8·10−3 m2·s−1, and εF ≈ 5.32 eV. We approximate the DOS on the Fermi level with

• -15-2022-1108. The calculations of the non-equilibrium spin current were supported by the Russian Science Foundation project 23-72-00018 “Study of non-equilibrium and boundary phenomena in superconducting hybrid nanostructures”. Investigation of the quasiparticle distribution and dynamics was

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

• , cavity modes is one of them. Geometry is playing a decisive role for characteristics of microwave devices. Although calculations of radiative impedances of JJs do exist [33], they were not made for the FFO geometry. From the outside, the overlap JJ looks like a well-known microstrip patch antenna [34][35

• cases. Therefore, in Figure 1c we may consider that the dissipative and radiative resistances are connected in parallel. Analysis of patch antennas [36] and numerical calculations for JJs with radiative boundary conditions [10] show that radiative losses can be simply included in the cavity mode

Upper critical magnetic field in NbRe and NbReN micrometric strips

• Zahra Makhdoumi Kakhaki,
• Antonio Leo,
• Federico Chianese,
• Loredana Parlato,
• Giovanni Piero Pepe,
• Angela Nigro,
• Carla Cirillo and
• Carmine Attanasio

Beilstein J. Nanotechnol. 2023, 14, 45–51, doi:10.3762/bjnano.14.5

• . The lines represent the WHH calculations. Details of the procedure are given in the text. Parameter values of NbRe and NbReN microstrips.

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