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

• molecular dynamics. The LAMMPS package was employed and the EDIP as well as AIREBO carbon potentials were used depending on more technical simulation-specific parameters. As reported in the reference [71], the simulations included only carbon atoms. The modelling was achieved through the following steps: (1

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

• on the applied magnetic field for (a) φΗ = 6°, θΗ = 90° and (c) φΗ = 0°, θΗ = 7°; points: experimental data, lines: results of the modelling with Equation 2 and Equation 3. (b) Rotation of the magnetic moment of the film (within the same model) for φΗ = 6°, θΗ = 90°; the vectors show the direction of

• K; points: experimental data, lines: results of the modelling with Equation 2 and Equation 3. (b) Rotation (within the model) of the magnetic moment of the film with a step of 20 Oe for φH = 90.5° under the field variation from +500 Oe to −500 Oe; insert: the geometry of the experiment. (c

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

• multiscale simulation involving continuum modelling in combination with MD simulations would be helpful to connect the atomistic description with macroscopic behavior, for example, as given by the Stribeck curve [5]. A substrate can also provide significant friction due to electron or phonon excitations [65

Design aspects of Bi₂Sr₂CaCu₂O_8+δ THz sources: optimization of thermal and radiative properties

• Mikhail M. Krasnov,
• Natalia D. Novikova,
• Roger Cattaneo,
• Alexey A. Kalenyuk and
• Vladimir M. Krasnov

Beilstein J. Nanotechnol. 2021, 12, 1392–1403, doi:10.3762/bjnano.12.103

• junctions; numerical modelling; terahertz sources; Introduction Tunable, monochromatic, continuous-wave (CW), compact, and power-efficient terahertz (THz) sources of electromagnetic waves (EMW) are required for a broad variety of applications [1]. However, the key obstacle, colloquially known as “the THz

• -heating background. This indicates a much larger RPE in whisker-based devices [40]. Numerical Results To understand the reported difference between crystal- and whisker-based devices and to suggest possible optimizations of THz sources, we performed numerical modelling using the 3D finite element software

• the radiative power. Their goal is to reveal general trends and geometrical factors contributing to design aspects of Bi-2212 THz sources. Modelling of heat transfer Accurate analysis of self-heating in Bi-2212 mesas is a complex non-linear problem [28][30][31][32][36][38]. Simulations presented below

Identifying diverse metal oxide nanomaterials with lethal effects on embryonic zebrafish using machine learning

• Richard Liam Marchese Robinson,
• Haralambos Sarimveis,
• Philip Doganis,
• Xiaodong Jia,
• Marianna Kotzabasaki,
• Christiana Gousiadou,
• Stacey Lynn Harper and
• Terry Wilkins

Beilstein J. Nanotechnol. 2021, 12, 1297–1325, doi:10.3762/bjnano.12.97

• hours post-fertilisation, at concentrations of 250 ppm or less. Models were developed using data from the Nanomaterial Biological-Interactions Knowledgebase for a dataset of 44 diverse, coated and uncoated metal or, in one case, metalloid oxide nanomaterials. Different modelling approaches were

• these modelling results are on truly external data, which were not used to select the single descriptor model. This will require further laboratory work to generate comparable data to those studied herein. Keywords: data augmentation; embryonic zebrafish; machine learning; nanosafety; nano-QSAR

• University), with minimal, clearly documented, variations in experimental conditions, and were linked to comparable physicochemical characterisation data. However, the first published modelling studies of NBI Knowledgebase data treated the characterisation data, used as input to predictive models, in a

Irradiation-driven molecular dynamics simulation of the FEBID process for Pt(PF₃)₄

• Alexey Prosvetov,
• Alexey V. Verkhovtsev,
• Gennady Sushko and
• Andrey V. Solov’yov

Beilstein J. Nanotechnol. 2021, 12, 1151–1172, doi:10.3762/bjnano.12.86

Assessment of the optical and electrical properties of light-emitting diodes containing carbon-based nanostructures and plasmonic nanoparticles: a review

• Keshav Nagpal,
• Erwan Rauwel,
• Frédérique Ducroquet and
• Protima Rauwel

Beilstein J. Nanotechnol. 2021, 12, 1078–1092, doi:10.3762/bjnano.12.80

• on ITO glass. The inset shows the TEM image of AuNP with a particle size of 20 nm. (c) The electromagnetic field distribution around AuNP with 20 nm diameter simulated by finite-difference time-domain modelling. Figure 6a–c was adapted from [51] (© 2018 J. Feng et al., distributed under the terms of

Prediction of Co and Ru nanocluster morphology on 2D MoS₂ from interaction energies

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2021, 12, 704–724, doi:10.3762/bjnano.12.56

• metal and 2D materials [9][10][21][26], first principles modelling is a powerful tool that permits the investigation of the detailed interactions of metals and 2D materials at the atomic scale. In particular, understanding the nucleation of metals on 2D materials will be valuable for the design of

Determining amplitude and tilt of a lateral force microscopy sensor

• Oliver Gretz,
• Alfred J. Weymouth,
• Thomas Holzmann,
• Korbinian Pürckhauer and
• Franz J. Giessibl

Beilstein J. Nanotechnol. 2021, 12, 517–524, doi:10.3762/bjnano.12.42

• ]. Comparing the effect of tilt on normal versus lateral force microscopy In addition to the amplitude, the tilt θ of a LFM sensor is of great importance. Usually, θ is ignored in normal AFM experiments because it has a smaller effect on the observed values of Δf. This can be seen by modelling ⟨kts⟩ of a

Intracranial recording in patients with aphasia using nanomaterial-based flexible electronics: promises and challenges

• Qingchun Wang and
• Wai Ting Siok

Beilstein J. Nanotechnol. 2021, 12, 330–342, doi:10.3762/bjnano.12.27

• characteristics of signals. Indeed, in recent years, the modular view of brain functions has fallen out of favour, and researchers generally believe that various brain regions function simultaneously and interactively. New analysis methods, such as functional connectivity and dynamic causal modelling, have been

The patterning toolbox FIB-o-mat: Exploiting the full potential of focused helium ions for nanofabrication

• Victor Deinhart,
• Lisa-Marie Kern,
• Jan N. Kirchhof,
• Sabrina Juergensen,
• Joris Sturm,
• Enno Krauss,
• Thorsten Feichtner,
• Sviatoslav Kovalchuk,
• Michael Schneider,
• Dieter Engel,
• Bastian Pfau,
• Bert Hecht,
• Kirill I. Bolotin,
• Stephanie Reich and
• Katja Höflich

Beilstein J. Nanotechnol. 2021, 12, 304–318, doi:10.3762/bjnano.12.25

Scanning transmission helium ion microscopy on carbon nanomembranes

• Daniel Emmrich,
• Annalena Wolff,
• Nikolaus Meyerbröker,
• Jörg K. N. Lindner,
• André Beyer and
• Armin Gölzhäuser

Beilstein J. Nanotechnol. 2021, 12, 222–231, doi:10.3762/bjnano.12.18

• areas of freestanding CNM. Intensity profiles across a feature (a rupture and a fold) show that the portion of direct SE from the CNM is negligible for the STIM analysis (Figure 2c). Monte Carlo simulations and signal/contrast modelling In order to understand the physics behind the STIM signal, the

Atomic defect classification of the H–Si(100) surface through multi-mode scanning probe microscopy

• Jeremiah Croshaw,
• Thomas Dienel,
• Taleana Huff and
• Robert Wolkow

Beilstein J. Nanotechnol. 2020, 11, 1346–1360, doi:10.3762/bjnano.11.119

• bare and H-terminated surface) while both the bare dimer and single DB have an additional covalent interaction with the tip that is not seen above H–Si atoms. Complementary modelling of the DB defect and all subsequent defects of Figure 2 as imaged with STHM, H-apex AFM, and Si-apex AFM has been done

• exploration is required to support this. A potential variation of the vacancy where one of the backbonded DBs is terminated with an H is presented in Supporting Information File 1, Figure S13 and the probe particle modelling of the Si vacancy “I” variety shown in Figure S14. Figure 4e–h shows another variant

• above the defect in 4t show a reduced minimum, as well as a horizontal shift in position towards the defect centre due to a polaronic distortion induced by the vacancy’s localized negative charge. Molecular dynamics relaxation was unable to capture this effect as part of the modelling, so the ball and

Magnetohydrodynamic stagnation point on a Casson nanofluid flow over a radially stretching sheet

• Ganji Narender,
• Kamatam Govardhan and
• Gobburu Sreedhar Sarma

Beilstein J. Nanotechnol. 2020, 11, 1303–1315, doi:10.3762/bjnano.11.114

• using Casson nanofluids has been presented. The governing partial differential equations (PDEs) have been converted to a set of ordinary differential equations (ODEs) through suitable similarity transformations and the numerical solution has been derived by the shooting method. Mathematical Modelling

3D superconducting hollow nanowires with tailored diameters grown by focused He⁺ beam direct writing

• Rosa Córdoba,
• Alfonso Ibarra,
• Dominique Mailly,
• Isabel Guillamón,
• Hermann Suderow and
• José María De Teresa

Beilstein J. Nanotechnol. 2020, 11, 1198–1206, doi:10.3762/bjnano.11.104

• , whereas the volatile products ones are pumped out of the process chamber. Normally, the final deposit is a mixture of carbon, metallic elements and oxygen. As clearly described using analytical modelling [29] and Monte-Carlo simulations [30], the vertical growth of 3D nano-objects by He+ FIBID is mainly

Comparison of fresh and aged lithium iron phosphate cathodes using a tailored electrochemical strain microscopy technique

• Matthias Simolka,
• Hanno Kaess and
• Kaspar Andreas Friedrich

Beilstein J. Nanotechnol. 2020, 11, 583–596, doi:10.3762/bjnano.11.46

• the influence of the material properties and preparation of fresh LFP samples on the ESM signal and showed that the material structure influences the electrochemical activity [44][45]. Eshghinejad et al. used LFP for the validation of their theoretical and modelling framework and demonstrated the

Evolution of Ag nanostructures created from thin films: UV–vis absorption and its theoretical predictions

• Robert Kozioł,
• Marcin Łapiński,
• Paweł Syty,
• Damian Koszelow,
• Wojciech Sadowski,
• Józef E. Sienkiewicz and
• Barbara Kościelska

Beilstein J. Nanotechnol. 2020, 11, 494–507, doi:10.3762/bjnano.11.40

• the nanostructures are calculated by finite-difference time-domain (FDTD) simulations. For calculations a novel approach based on modelling the whole sample with a realistic shape of the nanoparticles, instead of full spheres, was used. This led to a very good agreement with the experiment. Keywords

• shapes. Here, for the first time, a realistic shape of the nanoparticles (according to the TEM images) has been taken into account in the FDTD simulations, instead of modelling them straightforwardly as spheres. Probably the most common example in which the amplification of the local electromagnetic

• , modelled as spheres truncated by 25% and flattened on the y axis to 60% of the initial size (Figure 1) on a Si substrate were reproduced on a sample of size 2.7 × 3.0 µm (Figure 2). Modelling the whole sample with regards to a realistic shape of the nanoparticles based on TEM images (see Figure 8 below

Current measurements in the intermittent-contact mode of atomic force microscopy using the Fourier method: a feasibility analysis

• Berkin Uluutku and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 453–465, doi:10.3762/bjnano.11.37

• significant instrumentation challenges are anticipated, the modelling results are promising and suggest that Fourier-based higher-harmonics current measurement may enable the development of a reliable intermittent-contact conductive AFM method. Keywords: atomic force microscopy (AFM); conductivity; current

The effect of heat treatment on the morphology and mobility of Au nanoparticles

• Sven Oras,
• Sergei Vlassov,
• Simon Vigonski,
• Boris Polyakov,
• Mikk Antsov,
• Vahur Zadin,
• Rünno Lõhmus and
• Karine Mougin

Beilstein J. Nanotechnol. 2020, 11, 61–67, doi:10.3762/bjnano.11.6

• -fold twinned particles and lower temperatures due to limited computational power and time. Advanced modelling and in-depth theoretical analysis of the rounding process lies outside the scope of the present study and should be addressed separately. Nevertheless, this relatively simple model agrees well

Formation of metal/semiconductor Cu–Si composite nanostructures

• Natalya V. Yumozhapova,
• Andrey V. Nomoev,
• Vyacheslav V. Syzrantsev and
• Erzhena C. Khartaeva

Beilstein J. Nanotechnol. 2019, 10, 2497–2504, doi:10.3762/bjnano.10.240

• 10.3762/bjnano.10.240 Abstract Molecular dynamics modelling of the formation of copper and silicon composite nanostructures was carried out by using the many-particle potential method. The dependences of the internal structure on the cooling rate and the ratio of elements were investigated. The

• content of 50 atom %. Additionally, an estimation of the effective experimental cooling rate was made. Keywords: composite nanoparticle; gas-phase synthesis; molecular dynamics modelling; Introduction In recent years, due to the development of various methods of synthesis, it has become possible to

• approach to modelling the formation of metal/semiconductor core–shell nanoparticles was described in [18]. There, a core–shell particle was obtained by spraying the outer shell on an already formed core. The molecular dynamics calculation of such a procedure showed the possibility of the formation of Cu–Si

Precise local control of liquid crystal pretilt on polymer layers by focused ion beam nanopatterning

• Maxim V. Gorkunov,
• Irina V. Kasyanova,
• Vladimir V. Artemov,
• Alena V. Mamonova and
• Serguei P. Palto

Beilstein J. Nanotechnol. 2019, 10, 1691–1697, doi:10.3762/bjnano.10.164

• and perform unpredictably. Surfaces remove the orientation degeneracy and establish a desired overall LC director distribution. Although particular microscopic mechanisms of the LC–surface interactions (so-called LC anchoring) can be of very different nature, for the modelling of macroscopic LC

• same thickness (see the modelling below). On the PLM images of the LC cells in crossed polarisers one can clearly distinguish the patterned areas as sets of broad coloured stripes corresponding to the different rational duty factor values, see Figure 2. In all cases, independently of the pattern

• from the substrate and establish a homogeneous polar angle θ determining the pretilt angle Θ. Acknowledgements The research was funded by the Russian Science Foundation (project 18-12-00361). The modelling of LC cells beyond the one-constant approximation conducted by I.V.K. was supported by the

Subsurface imaging of flexible circuits via contact resonance atomic force microscopy

• Wenting Wang,
• Chengfu Ma,
• Yuhang Chen,
• Lei Zheng,
• Huarong Liu and
• Jiaru Chu

Beilstein J. Nanotechnol. 2019, 10, 1636–1647, doi:10.3762/bjnano.10.159

• applied force can help to achieve a better contact stiffness contrast. Choosing a softer cantilever as well as using the first flexural resonance mode can also enhance the subsurface imaging on such specimens. Theoretical and FEA calculations by modelling the tip indentation on a multilayer sample agree

Development of a new hybrid approach combining AFM and SEM for the nanoparticle dimensional metrology

• Loïc Crouzier,
• Alexandra Delvallée,
• Sébastien Ducourtieux,
• Laurent Devoille,
• Guillaume Noircler,
• Christian Ulysse,
• Olivier Taché,
• Elodie Barruet,
• Christophe Tromas and
• Nicolas Feltin

Beilstein J. Nanotechnol. 2019, 10, 1523–1536, doi:10.3762/bjnano.10.150

• particle tracking analysis [2] are classified as indirect because the size measurement is the result of a calculation or a modelling process. However, although AFM and SEM are direct techniques and make it possible to obtain the geometrical size of NPs, their measuring principles are very different and the

• position is measured in real time by laser interferometry and the uncertainties associated with the measurements are established through an intensive metrological qualification and modelling of the instrument [20]. The pitch and step height values of the grating resulting from the metrological AFM

• (DFmin/DFmax), (HAFM/DFmin) and (HAFM/DSEM) for each NP population (ERM-FD102, ERM-FD304, Klebosol 30R50 1st mode, Klebosol 30R50 2nd mode and OT R3). MATLAB modelling of the NP shape of (b) FD102, (c) 1st mode of 30R50 and (d) OTR3 based on the average values of DFmin, DFmax, and HAFM. The DSEM values

Tailoring the stability/aggregation of one-dimensional TiO₂(B)/titanate nanowires using surfactants

• Atiđa Selmani,
• Johannes Lützenkirchen,
• Kristina Kučanda,
• Dario Dabić,
• Engelbert Redel,
• Ida Delač Marion,
• Damir Kralj,
• Darija Domazet Jurašin and
• Maja Dutour Sikirić

Beilstein J. Nanotechnol. 2019, 10, 1024–1037, doi:10.3762/bjnano.10.103

• differences in the intrinsic log K values, it was shown that 12-2-12 interacts more strongly with TNWs than DTAB. The modelling results enable a better understanding of the interaction between TNWs and surfactants as well as the prediction of the conditions that can promote stabilization or aggregation

• conclusion that the stabilization effect of the surfactants on TNWs is strongly dependent on the composition of the media (pH, ionic strength), TNW mass concentration as well as the molecular structure of the surfactants used. pH Titrations and surface complexation modelling The influence of pH on the TNW

• our knowledge, for the first time in our study the SCM model was used to describe the experimental data for oxidic systems. The modelling results confirm that 12-2-12 has a higher intrinsic log K, thus confirming that 12-2-12 interacts more strongly with TNW surfaces when compared with DTAB. The

On the transformation of “zincone”-like into porous ZnO thin films from sub-saturated plasma enhanced atomic layer deposition

• Alberto Perrotta,
• Julian Pilz,
• Stefan Pachmajer,
• Antonella Milella and
• Anna Maria Coclite

Beilstein J. Nanotechnol. 2019, 10, 746–759, doi:10.3762/bjnano.10.74

• XRD measurements were performed during the heating and cooling of the samples. In Figure 3, the thickness and refractive index of the layers obtained by modelling of SE measurements are reported as a function of the annealing temperature. In terms of thickness variation, two distinct regions can be