Studies of probe tip materials by atomic force microscopy: a review

• Ke Xu and
• Yuzhe Liu

Beilstein J. Nanotechnol. 2022, 13, 1256–1267, doi:10.3762/bjnano.13.104

• without compromising the carbon nanotubes' aspect ratio, strength and size. The mechanical response of these composite beams under bending is studied in molecular dynamics simulations and nanomanipulation experiments. The behavior of this system has been studied at both theoretical and experimental levels

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

• density functional theory (DFT) simulations have recently been used to explore the reaction mechanism in Ti–organic MLD film growth [42], such a study that explores the surface reactions and the precursor chemistry in titanicone MLD film growth and the role of the precursor chemistries is still lacking

A super-oscillatory step-zoom metalens for visible light

• Yi Zhou,
• Chao Yan,
• Peng Tian,
• Zhu Li,
• Yu He,
• Bin Fan,
• Zhiyong Wang,
• Yao Deng and
• Dongliang Tang

Beilstein J. Nanotechnol. 2022, 13, 1220–1227, doi:10.3762/bjnano.13.101

• analyzed by electromagnetic simulations to verify the super-resolution focusing capability corresponding to two different focal lengths. Additionally, with our method, the focal plane can be changed by switching the polarization of the incident light instead of moving the lens. We believe this unique

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

• expose chiral surfaces even with high symmetry and low Miller index surface orientations [131][132][133]. Therefore, metals with chiral surfaces may have enantiospecific interactions with chiral molecules [134][135][136][137][138]. Scanning tunneling microscopy (STM) studies and simulations indicated

• -amino acids on metal crystals of Ag, Cu, Pt and alloys by density functional theory (DFT) simulations. They revealed that Pt(531) with a step–kink metal surface has better enantiospecificity for eight α-amino acids (alanine, α-aminobutyric acid, valine, leucine, phenylalanine, serine, cysteine, and 3

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

• simulations. The role of the DC superconducting current and the state with negative differential resistance (NDR) in the I–V characteristics were not clarified. Also, the effects of the Josephson-to-magnetic energy ratio and the spin–orbit coupling (SOC) were not investigated at that time. In the present

• numerical simulations of the dependence on α at different values of the SOC parameter r. It shows two specific features of ADD. First, with an increase in r, the critical value of Vpeak decreases (the curve moves away from ωF). The second important feature is an increase of αcrit, which is indicated by

• arrows in the figure. Another model parameter that affects the phenomenon discussed in the present paper is the ratio G between Josephson energy and magnetic energy. Figure 4b demonstrates the results of numerical simulations of the dependence on α at different values of G. Similar to the effect of r

Analytical and numerical design of a hybrid Fabry–Perot plano-concave microcavity for hexagonal boron nitride

• Felipe Ortiz-Huerta and
• Karina Garay-Palmett

Beilstein J. Nanotechnol. 2022, 13, 1030–1037, doi:10.3762/bjnano.13.90

• for a hybrid plano-concave microcavity, containing a multilayer of hBN hosting a SPE (Figure 1), by using analytical methods and FDTD simulations. Fabrication design steps are first shown for our microcavity, afterwards we found the range of geometrical parameters necessary for our stable resonator

• , followed by a transfer matrix model used to find the resonant modes of the microcavity, which are then corroborated by FDTD simulations. Results and Discussion Fabrication design Hybrid plano-concave microcavity By using a quarter-wavelength DBR with a multilayer 2D material on top (Figure 2a), we designed

• (see supplementary material of [19]), the planar surface (R1 = ∞) approximation values (Table 1) fall within the desired range with our FDTD simulations. We take a transversal cut through a fixed value of L2 (Figure 5) and observe the dependence of W02 and W2 to the radius of curvature (R2) of a plano

Influence of water contamination on the sputtering of silicon with low-energy argon ions investigated by molecular dynamics simulations

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

Beilstein J. Nanotechnol. 2022, 13, 986–1003, doi:10.3762/bjnano.13.86

• by molecular dynamics (MD) simulations how one of the most commonly found residual contaminations in vacuum chambers (i.e., water adsorbed on a silicon surface) influences sputtering by 100 eV argon ions. The incidence angle was changed from normal incidence to close to grazing incidence. For the

• ; molecular dynamics; silicon; simulations; water; Introduction Focused ion beams (FIB) play an increasingly important role in materials research areas such as nanoanalysis (e.g., secondary ion mass spectrometry (SIMS) [1][2][3] and sample preparation for transmission electron microscopy (TEM) [4], atom

• extreme cases. Nowadays, very little is known about the influence of contaminations on the amorphization process under ion irradiation. Thanks to molecular dynamics (MD) simulations, a wide range of materials properties and process parameters can be reproduced [27][28][29]. In this paper, we are using MD

Theoretical investigations of oxygen vacancy effects in nickel-doped zirconia from ab initio XANES spectroscopy at the oxygen K-edge

• Dick Hartmann Douma,
• Lodvert Tchibota Poaty,
• Alessio Lamperti,
• Stéphane Kenmoe,
• Abdulrafiu Tunde Raji,
• Alberto Debernardi and
• Bernard M’Passi-Mabiala

Beilstein J. Nanotechnol. 2022, 13, 975–985, doi:10.3762/bjnano.13.85

• Dick Hartmann Douma Lodvert Tchibota Poaty Alessio Lamperti Stephane Kenmoe Abdulrafiu Tunde Raji Alberto Debernardi Bernard M'Passi-Mabiala Groupe de Simulations Numériques en Magnétisme et Catalyse, Faculté des Sciences et Techniques, Université Marien Ngouabi, B.P. 69 Brazzaville, Congo IMM-CNR

• which is being currently employed in ultra-scaled electronics for its high dielectric constant [24][25] have received significant attention because of its practical applications. Thus, recently, exploiting first principles simulations and X-ray absorption near edge spectroscopy (XANES) in high magnetic

Self-assembly of C₆₀ on a ZnTPP/Fe(001)–p(1 × 1)O substrate: observation of a quasi-freestanding C₆₀ monolayer

• Guglielmo Albani,
• Michele Capra,
• Alessandro Lodesani,
• Alberto Calloni,
• Gianlorenzo Bussetti,
• Marco Finazzi,
• Franco Ciccacci,
• Alberto Brambilla,
• Lamberto Duò and
• Andrea Picone

Beilstein J. Nanotechnol. 2022, 13, 857–864, doi:10.3762/bjnano.13.76

• ZnTPP spectrum in Figure 3, the UPS peaks related to the main molecule ring and to the phenyl groups are labeled “R” and “Ph” [52][53], respectively, according to theoretical simulations performed on metal tetraphenyl porphyrins and metal porphyrins [54]. When an additional single layer of C60 is added

Micro-structures, nanomechanical properties and flight performance of three beetles with different folding ratios

• Jiyu Sun,
• Pengpeng Li,
• Yongwei Yan,
• Fa Song,
• Nuo Xu and
• Zhijun Zhang

Beilstein J. Nanotechnol. 2022, 13, 845–856, doi:10.3762/bjnano.13.75

• through wind tunnel tests and numerical simulations, it was found that a higher aspect ratio of bionic wings leads to a higher lift-to-drag ratio [19]. The three-dimensional effect of flow is weakened with increasing aspect ratio, which increases the aerodynamic coefficient [47]. Based on beetle hind wing

Gelatin nanoparticles with tunable mechanical properties: effect of crosslinking time and loading

• Agnes-Valencia Weiss,
• Daniel Schorr,
• Julia K. Metz,
• Metin Yildirim,
• Saeed Ahmad Khan and
• Marc Schneider

Beilstein J. Nanotechnol. 2022, 13, 778–787, doi:10.3762/bjnano.13.68

• stiffer particles is explained by a lower energy needed to engulf them as demonstrated by coarse grain simulations [6]. The simulations showed a faster receptor binding for more deformable particles due to the larger surface area upon deformation. However, when it comes to membrane wrapping and

Recent advances in nanoarchitectures of monocrystalline coordination polymers through confined assembly

• Lingling Xia,
• Qinyue Wang and
• Ming Hu

Beilstein J. Nanotechnol. 2022, 13, 763–777, doi:10.3762/bjnano.13.67

• building blocks of coordination polymers [94]. Ex situ and in situ characterizations and computer simulations have been employed to investigate and analyze the crystallization processes of several coordination polymers [94][95][96][97]. The results suggest that there are many kinds of prenucleation

A superconducting adiabatic neuron in a quantum regime

• Marina V. Bastrakova,
• Dmitrii S. Pashin,
• Dmitriy A. Rybin,
• Andrey E. Schegolev,
• Nikolay V. Klenov,
• Igor I. Soloviev,
• Anastasiya A. Gorchavkina and
• Arkady M. Satanin

Beilstein J. Nanotechnol. 2022, 13, 653–665, doi:10.3762/bjnano.13.57

• and the formation of the sigmoidal activation function have also been studied. We start with the parameters of the input flux as presented in Figure 3. Numerical simulations demonstrate a distortion of the sigmoidal form of the activation function even when the SQ neuron is initialized in the ground

• instantaneous eigenbasis. Numerical simulations are performed for the temperature of the bosonic thermostat at T = 50 mK. We investigated the relaxation of the excited states for both the single-well (l < l*, Figure 10a,c) and double-well (l > l*, Figure 10b,d) potential shapes. The key result is the

• SQ neuron concept was developed with the support of the Russian Science Foundation (project no. 20-12-00130). The numerical simulations were supported by UNN within the framework of the strategic academic leadership program “Priority 2030” of the Ministry of Science and Higher Education of the

Fabrication and testing of polymer microneedles for transdermal drug delivery

• Vahid Ebrahiminejad,
• Zahra Faraji Rad,
• Philip D. Prewett and
• Graham J. Davies

Beilstein J. Nanotechnol. 2022, 13, 629–640, doi:10.3762/bjnano.13.55

• the MN before skin rupture. Several methods are used to estimate these critical loads and their associated stresses, including theoretical analysis, experimental investigations, and FEA simulations [21]. For example, due to the skin’s SC barrier, the normal (vertical) insertion of MN patches on the

Comparative molecular dynamics simulations of thermal conductivities of aqueous and hydrocarbon nanofluids

• Adil Loya,
• Antash Najib,
• Fahad Aziz,
• Asif Khan,
• Guogang Ren and
• Kun Luo

Beilstein J. Nanotechnol. 2022, 13, 620–628, doi:10.3762/bjnano.13.54

• nanoparticles can enhance the properties of both polar and nonpolar fluids. In the current paper, dispersions of nanoparticles were carried out in hydrocarbon and aqueous-based fluids using molecular dynamic simulations (MDS). The MDS results have been validated using the autocorrelation function and previous

• well. Moreover, except for Abid et al. [31], there are not many studies which discuss polar and nonpolar fluid thermal conductivities. However, experimental studies rather than simulations have been carried out. In their study they have not used alkanes; rather, they have used kerosene oil as a

• atomic level. Although a lot of research has been dedicated to different molecular dynamics simulations of phase transitions and thermal properties of nanofluids, unlike previous works, this research aims to examine the thermal behaviour of water/CuO and alkane/CuO nanofluids by comparing the behaviour

Approaching microwave photon sensitivity with Al Josephson junctions

• Andrey L. Pankratov,
• Anna V. Gordeeva,
• Leonid S. Revin,
• Dmitry A. Ladeynov,
• Anton A. Yablokov and
• Leonid S. Kuzmin

Beilstein J. Nanotechnol. 2022, 13, 582–589, doi:10.3762/bjnano.13.50

• achieve in real junctions. In our opinion, the most reliable way to determine the critical current is to compare the experimental lifetime as a function of the current with the lifetime calculated using numerical simulations [39][40][41] in the frame of the resistively–capacitively shunted junction (RCSJ

• need to use numerical simulations since, in the experiment, we are limited by the time constant of the filters that provide suppression of external interferences. As a result, we cannot measure switching times faster than the time constant, which in our case is about 1 ms. To obtain shorter times, we

• increases significantly. In Figure 5, one can see how the switching probability evolves with increasing temperature from 50 to 500 mK. The difference is not very large because at 50 mK the effective temperature was rather 265 mK, according to numerical simulations, and the thermal current at 500 mK is much

Zinc oxide nanostructures for fluorescence and Raman signal enhancement: a review

• Ioana Marica,
• Fran Nekvapil,
• Maria Ștefan,
• Cosmin Farcău and
• Alexandra Falamaș

Beilstein J. Nanotechnol. 2022, 13, 472–490, doi:10.3762/bjnano.13.40

• Previous simulations have shown that the Ag NPs exhibit the greatest plasmonic activity in the excitation wavelength range of 400–520 nm and the greatest absorption and electric field energy enhancement at the size of 50–60 nm, while for AuNPs these ranges are 525–580 and 90–100 nm (and potentially bigger

Investigation of electron-induced cross-linking of self-assembled monolayers by scanning tunneling microscopy

• Patrick Stohmann,
• Sascha Koch,
• Yang Yang,
• Christopher David Kaiser,
• Julian Ehrens,
• Jürgen Schnack,
• Niklas Biere,
• Dario Anselmetti,
• Armin Gölzhäuser and
• Xianghui Zhang

Beilstein J. Nanotechnol. 2022, 13, 462–471, doi:10.3762/bjnano.13.39

• simulations, we propose that these voids may correspond to free volumes inside a cross-linked monolayer. Keywords: carbon nanomembranes; electron-induced cross-linking; scanning tunneling microscopy; self-assembled monolayers; subnanometer pores; Introduction Electron-induced chemistry plays an essential

• simulations. Figure 5d shows a typical structure of a TPT CNM, where pronounced valleys and hills in both height and lateral distance from each other can be clearly seen. In a simulation box containing 20 × 20 × 18 carbon atoms, the TPT CNM exhibits three subnanometer pores, corresponding to an areal density

• were analyzed by using an empirical fit. The lateral distribution of subnanometer voids was analyzed by partitioning the surface area into small segments and counting the number of voids in each segment. Classical molecular dynamics simulations The formation of a CNM was modelled using classical

Tunable superconducting neurons for networks based on radial basis functions

• Andrey E. Schegolev,
• Nikolay V. Klenov,
• Sergey V. Bakurskiy,
• Igor I. Soloviev,
• Mikhail Yu. Kupriyanov,
• Maxim V. Tereshonok and
• Anatoli S. Sidorenko

Beilstein J. Nanotechnol. 2022, 13, 444–454, doi:10.3762/bjnano.13.37

• implementation of the key elements of the discussed neural networks is the focus of this work. Results and Discussion Model of tunable Gauss-neuron: numerical simulations A common architecture of the considered RBFNs [49] is presented in Figure 1a. These networks have only one hidden layer of neurons on which

• dash–dot line) mutual orientations of magnetization between FM1 and FM2 layers as functions of the spacer thickness. Funding G-neuron and tunable inductance were developed with the support of the Russian Science Foundation (project no. 20-69-47013). The numerical simulations were supported within the

Controllable two- and three-state magnetization switching in single-layer epitaxial Pd_1−xFe_x films and an epitaxial Pd_0.92Fe_0.08/Ag/Pd_0.96Fe_0.04 heterostructure

• Igor V. Yanilkin,
• Amir I. Gumarov,
• Gulnaz F. Gizzatullina,
• Roman V. Yusupov and
• Lenar R. Tagirov

Beilstein J. Nanotechnol. 2022, 13, 334–343, doi:10.3762/bjnano.13.28

• be written in terms of the cubic anisotropy with small tetragonal distortion. In addition, based on the guess simulations, an importance of the uniaxial anisotropy in the film plane became obvious: where αi are directional cosines for the magnetic М with respect to crystallographic axes [100], [010

Theoretical understanding of electronic and mechanical properties of 1T′ transition metal dichalcogenide crystals

• Seyedeh Alieh Kazemi,
• Sadegh Imani Yengejeh,
• Vei Wang,
• William Wen and
• Yun Wang

Beilstein J. Nanotechnol. 2022, 13, 160–171, doi:10.3762/bjnano.13.11

• to their composition and structural polytypes. However, experimental measurements of the electronic and mechanical properties of 2D materials face the challenge of synthesizing high-quality pristine crystals. Thus, numerical simulations have become a promising alternative due to the relatively good

Nanoscale friction and wear of a polymer coated with graphene

• Robin Vacher and
• Astrid S. de Wijn

Beilstein J. Nanotechnol. 2022, 13, 63–73, doi:10.3762/bjnano.13.4

• challenging problem due to the complex viscoelastic properties and structure. Using molecular dynamics simulations, we investigate how a graphene sheet on top of the semicrystalline polymer polyvinyl alcohol affects the friction and wear. Our setup is meant to resemble an AFM experiment with a silicon tip. We

• . [27][28] show that graphene has a strong effect on the structure and dynamics of the polymer chains near the interface. In this work, we aim to develop our understanding of the frictional behavior of a polymer coated with graphene by using molecular dynamics simulations of a single sliding asperity at

• the nanoscale. We show that graphene protects the polymer substrate from wear and identify the mechanism of this protection. We show that crumpling of the graphene has an impact on the friction. In the next section we first describe the simulation setup. Then we move on to discussing our simulations

Effect of lubricants on the rotational transmission between solid-state gears

• Huang-Hsiang Lin,
• Jonathan Heinze,
• Alexander Croy,
• Rafael Gutiérrez and
• Gianaurelio Cuniberti

Beilstein J. Nanotechnol. 2022, 13, 54–62, doi:10.3762/bjnano.13.3

• and wear. However, on the microscopic scale, it is not clear to what extent lubricants are beneficial. Therefore, in this study, we consider two diamond solid-state gears at the nanoscale immersed in different lubricant molecules and perform classical MD simulations to investigate the rotational

• fluid. One obtains several fluid properties such as pressure, velocity, shear stress, density and strain rate. In the case of the gear–oil–gear system, several studies based on the CFD simulation have been reported [11][12][13][14][15][16][17][18]. However, most of the simulations for this type of

• and velocity distribution are not well defined and one has to resort to an atomistic description, for example, via molecular dynamics (MD) simulations. Also, the contact mechanics at the nanoscale is very different from the macroscopic case since specific pair interactions have to be taken into

Sputtering onto liquids: a critical review

• Anastasiya Sergievskaya,
• Adrien Chauvin and
• Stephanos Konstantinidis

Beilstein J. Nanotechnol. 2022, 13, 10–53, doi:10.3762/bjnano.13.2

Heating ability of elongated magnetic nanoparticles

• Elizaveta M. Gubanova,
• Nikolai A. Usov and
• Vladimir A. Oleinikov

Beilstein J. Nanotechnol. 2021, 12, 1404–1412, doi:10.3762/bjnano.12.104

• anisotropy constant was assumed [28][29] to be promising in magnetic hyperthermia. However, numerical simulations [30] showed that for spherical nanoparticles an increase of the uniaxial anisotropy constant leads to a decrease in SAR and a shift of the optimal particle diameters to smaller dimensions