Sidewall angle tuning in focused electron beam-induced processing

• Sangeetha Hari,
• Willem F. van Dorp,
• Johannes J. L. Mulders,
• Piet H. F. Trompenaars,
• Pieter Kruit and
• Cornelis W. Hagen

Beilstein J. Nanotechnol. 2024, 15, 447–456, doi:10.3762/bjnano.15.40

• drawn in red and the bottom part in blue. All dimensions are in arbitrary units. Simulations showing the evolution of the half-Gaussian-shaped sidewall (with σ = 200) of a deposit of height 600 as a function of the etch position. The red lines indicate the top part, as etched from above, and the blue

Heat-induced morphological changes in silver nanowires deposited on a patterned silicon substrate

• Elyad Damerchi,
• Sven Oras,
• Edgars Butanovs,
• Allar Liivlaid,
• Mikk Antsov,
• Boris Polyakov,
• Annamarija Trausa,
• Veronika Zadin,
• Andreas Kyritsakis,
• Loïc Vidal,
• Karine Mougin,
• Siim Pikker and
• Sergei Vlassov

Beilstein J. Nanotechnol. 2024, 15, 435–446, doi:10.3762/bjnano.15.39

• process, fragmentation in either adhered or suspended parts can dominate. Experiments were supported by finite element method and molecular dynamics simulations. Keywords: diffusion; finite element method; heat treatment; molecular dynamics simulations; morphological changes; scanning electron microscopy

• were then heated to different temperatures in air, and the behavior of suspended as opposed to the adhered part under heating was compared. Experiments are supplemented with molecular dynamics (MD) and finite element method (FEM) simulations. Materials and Methods Preparation of samples Silver NWs with

• ) experiments were performed to study the effect of heat treatment on the inner structure of NWs. Two transmission electron microscopes (Tecnai GF20, FEI and JEOL microscope, model ARM-200F) were used at a 200 kV acceleration voltage. Simulations The extent and distribution of mechanical stresses induced by

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

• the tip–graphene and graphene–surface hybridization [23][65]. Therefore, simulations of the non-equilibrium charge transport across the junction are required for a detailed understanding of the observed current traces. Conclusion A combination of STM and AFM experiments unravels the nature of defects

Investigating ripple pattern formation and damage profiles in Si and Ge induced by 100 keV Ar⁺ ion beam: a comparative study

• Indra Sulania,
• Harpreet Sondhi,
• Tanuj Kumar,
• Sunil Ojha,
• G R Umapathy,
• Ambuj Mishra,
• Ambuj Tripathi,
• Richa Krishna,
• Devesh Kumar Avasthi and
• Yogendra Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 367–375, doi:10.3762/bjnano.15.33

• microscopy (AFM) [3] and transmission electron microscopy (TEM), it is possible to visualize these features. Formation of dots, ripples, and pits have been well studied using IBS [4][5][6][7][8][9]. In the last few decades, numerous efforts have been made to understand IBS through simulations [10] as well as

Nanomedicines against Chagas disease: a critical review

• Maria Jose Morilla,
• Kajal Ghosal and
• Eder Lilia Romero

Beilstein J. Nanotechnol. 2024, 15, 333–349, doi:10.3762/bjnano.15.30

• simulations showed that reducing the cumulative dose from 2.5 mg/kg/12 h to 2.5 mg/kg/24 h rendered BNZ plasma concentrations within the accepted therapeutic range of 3 to 6 mg/L [22]. This is an important point: When BNZ toxicity is attributed to overdosing, it could be simply reduced by reducing its dose

Design, fabrication, and characterization of kinetic-inductive force sensors for scanning probe applications

• August K. Roos,
• Ermes Scarano,
• Elisabet K. Arvidsson,
• Erik Holmgren and
• David B. Haviland

Beilstein J. Nanotechnol. 2024, 15, 242–255, doi:10.3762/bjnano.15.23

• . We present design simulations including mechanical finite-element modeling of surface strain and electromagnetic simulations of meandering nanowires with large kinetic inductance. We discuss a lumped-element model of the force sensor and describe the role of an additional shunt inductance for tuning

• increases because of increasing quasiparticle population, leading us to select Nb-Ti-N with its high (bulk) critical temperature Tc ≈ 14 K. Mechanical simulations Several considerations determine the design of the Si-N cantilever in the scanning force sensor. The Si-N plate thickness is fixed when

• large enough to realize the desired kinetic inductance. To understand this constraint, we turn to electromagnetic simulations. Electromagnetic simulations In this work, we explore thin-film nanowires of width w = 75, 100, and 200 nm, which we can fabricate with a high degree of uniformity using electron

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

• modelling of the interaction between various surfaces, that is (100), (110), and (111), of fcc aluminum with the most abundant milk proteins and lactose. Our approach combines atomistic molecular dynamics, a coarse-grained model of protein adsorption, and kinetic Monte Carlo simulations to predict the

• each selected protein immobilized on different fcc planes of the aluminum surface. These heatmaps for individual proteins are acquired through UnitedAtom (UA) simulations [24][25]. While the UA method has been parameterized for a range of rigid surfaces, including metals (Ag, Au, Cu, and Fe), oxides

• surfaces derived from explicit all-atom molecular dynamics simulations utilizing a previously established scheme [2][24][28]. These PMFs provide the input required to determine the adsorption energies between milk proteins and aluminum surfaces by using multiscale UA CG model, spanning from the atomistic

CdSe/ZnS quantum dots as a booster in the active layer of distributed ternary organic photovoltaics

• Gabriela Lewińska,
• Piotr Jeleń,
• Zofia Kucia,
• Maciej Sitarz,
• Łukasz Walczak,
• Bartłomiej Szafraniak,
• Jerzy Sanetra and
• Konstanty W. Marszalek

Beilstein J. Nanotechnol. 2024, 15, 144–156, doi:10.3762/bjnano.15.14

• was determined. The resistivity of the layers was determined using impedance spectroscopy. Simulations (General-Purpose Photovoltaic Device Model) showed a performance improvement in the cells with quantum dots of 0.36–1.45% compared to those without quantum dots. Keywords: efficiency; luminescence

• :P3HT:PC71BM are characterized by significantly lower resistance compared to P3HT:PC71BM, which may be responsible for the higher ionic or electronic conductivity of these layers. A similar effect was reported by Zhao et al. and Zang and co-workers [55][56]. Simulations and analyses of ternary OPVs The energy

• QDs in ternary systems. Information about the materials taken from measurements was entered into the material database of GPVDM. A customized blend of P3HT:PC71BM was also used in the simulations. Simulations of current and voltage characteristics were performed (Figure 11). The change in performance

Enhanced feedback performance in off-resonance AFM modes through pulse train sampling

• Mustafa Kangül,
• Navid Asmari,
• Santiago H. Andany,
• Marcos Penedo and
• Georg E. Fantner

Beilstein J. Nanotechnol. 2024, 15, 134–143, doi:10.3762/bjnano.15.13

• Ki. Through simulations based on Equation 2 we have determined that the ORT period and the delay impose a limit for the integral gain value (experimental results in Figure S1B, Supporting Information File 1). In order to prevent closed-loop oscillations caused by the resonance peak, it is necessary

• performance of the pulse sampling method improves the material contrast at the same surface speeds. Scale bar 10 μm. Supporting Information Supporting Information File 2: Simulations on unity feedback closed-loop ORT controller and closed-loop bandwidth measurements of both methods. Funding This work was

Measurements of dichroic bow-tie antenna arrays with integrated cold-electron bolometers using YBCO oscillators

• Leonid S. Revin,
• Dmitry A. Pimanov,
• Alexander V. Chiginev,
• Anton V. Blagodatkin,
• Viktor O. Zbrozhek,
• Andrey V. Samartsev,
• Anastasia N. Orlova,
• Dmitry V. Masterov,
• Alexey E. Parafin,
• Victoria Yu. Safonova,
• Anna V. Gordeeva,
• Andrey L. Pankratov,
• Leonid S. Kuzmin,
• Anatolie S. Sidorenko,
• Silvia Masi and
• Paolo de Bernardis

Beilstein J. Nanotechnol. 2024, 15, 26–36, doi:10.3762/bjnano.15.3

• frequency channels occupy areas within the left and right semicircles, respectively (Figure 1a). In each semicircle there are 44 CEBs with bow-tie dipole antennas. The receiving elements are located on the side of the substrate that is turned to the incident radiation. Numerical simulations of the frequency

• response of the two frequency channels of the receiving matrix were carried out. During the simulations, the antenna array was irradiated with the fundamental mode H11 of a round waveguide port with a diameter equal to the diameter of the opening of a back-to-back horn directed towards the receiving array

TEM sample preparation of lithographically patterned permalloy nanostructures on silicon nitride membranes

• Joshua Williams,
• Michael I. Faley,
• Joseph Vimal Vas,
• Peng-Han Lu and
• Rafal E. Dunin-Borkowski

Beilstein J. Nanotechnol. 2024, 15, 1–12, doi:10.3762/bjnano.15.1

• in Py nanodisks [1][2] with independent polarity and helicity [3]. Since then, many studies have been done on manipulating magnetic vortices inside Py nanodisks using micromagnetic simulations [4][5][6] and a variety of magnetic measurement techniques including magnetic force microscopy [7

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

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

• differences between the polytypes are very small [14][25]. In contrast, molecular dynamics simulations of metallic nanowires show a phase transformation from fcc to hcp below a critical diameter [26]. These findings support the feasibility of obtaining new hexagonal structures under conditions where surface

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

• actuators of varying sizes, namely A, B, C, and D. Only one-quarter of the devices were mapped, considering their symmetry. The experiment focused on studying the size-dependent displacement of these devices. Simulations We used COMSOL Multiphysics for the finite element method (FEM) simulations of our

• 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

• displacement values for each point in Figure 3a by the corresponding photovoltage in Figure 3b. This analysis confirms that despite fluctuations in the photovoltage, the membrane deformation follows the trend that is expected from simulations. It demonstrates that the maximal displacement that occurred at the

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

• ) 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

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

• contaminant, water, sputtered by ultralow-energy ion beams, ranging from 50 to 500 eV and covering the full range of incidence angles, using molecular dynamics simulations with the ReaxFF potential. We show that the expected sputtering yield trends are maintained down to the lowest sputtering yields. A region

• . Keywords: angle dependency; argon; contamination; energy dependency; ion bombardment; low energy; molecular dynamics; silicon; simulations; water; Introduction Low-energy ion beams offer substantial improvements and possibilities to reduce the damage production on the surface of samples [1][2]. In recent

• -energy ion beams are hard to obtain experimentally, such beams are easy to model in simulations. In this paper, by studying the differences between higher (500 eV) and lower (50 eV) impact energies, we will show the differences in the amorphization processes. As expected, higher energies increase

A wearable nanoscale heart sound sensor based on P(VDF-TrFE)/ZnO/GR and its application in cardiac disease detection

• Yi Luo,
• Jian Liu,
• Jiachang Zhang,
• Yu Xiao,
• Ying Wu and
• Zhidong Zhao

Beilstein J. Nanotechnol. 2023, 14, 819–833, doi:10.3762/bjnano.14.67

• . Acoustic-electric conversion performance In order to further validate theoretically the effectiveness of the experiment, we conducted simulations using COMSOL software to analyze the internal voltage distribution and stress distribution of the piezoelectric film. Figure 9a–f illustrates the results of the

• simulations. Specifically, Figure 9a–c shows the simulated voltage distribution within the P(VDF-TrFE)/ZnO/GR piezoelectric film under sound pressures of 65, 75, and 85 dB. Figure 9d–f presents the corresponding stress distribution in the piezoelectric film. It is evident that as the sound pressure increases

Cross-sectional Kelvin probe force microscopy on III–V epitaxial multilayer stacks: challenges and perspectives

• Mattia da Lisca,
• José Alvarez,
• James P. Connolly,
• Nicolas Vaissiere,
• Karim Mekhazni,
• Jean Decobert and
• Jean-Paul Kleider

Beilstein J. Nanotechnol. 2023, 14, 725–737, doi:10.3762/bjnano.14.59

• , and the ϕtip value is set at 5.7 eV, that is, the value measured on our tip as reported above. Note that KELSCAN allows one to simulate VCPD measurements either under dark conditions or under illumination. In the case of “under illumination” simulations, the power density described in the above

• , which strongly impact the VCPD. In order to study the effects of surface defects on the VCPD, we have extended the energy band simulations to a non-ideal case in which constant distributions of acceptor-like and donor-like defects have been introduced at the surface, as described in the Experimental

• simulates our n-type substrate with a doping concentration of 5 × 1018 cm−3, and the second one is metal/InP:Zn/air, with InP:Zn having a p-type doping concentration of 1.5 × 1018 cm−3, similarly to the p-doped layer in our sample. In these simulations, the back metal/InP contact was assumed to be ohmic in

Current-induced mechanical torque in chiral molecular rotors

• Richard Korytár and
• Ferdinand Evers

Beilstein J. Nanotechnol. 2023, 14, 711–721, doi:10.3762/bjnano.14.57

• the fraction on the right-hand side can be interpreted approximately as the outgoing angular momentum current, in view of the expansion in Equation 18. Numerical simulations confirm the threshold behavior, see Figure 5. Below the threshold, the path is bound to the potential minimum. Above the

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

• object it encounters, and the resulting optical force can be used to manipulate particles at the micro- or nanoscale. In this work, we present a detailed comparison through numerical simulations of the optical forces that can be exerted on polystyrene spheres of the same diameter. The spheres are placed

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

• simulations based on density functional theory with periodic boundary conditions. In comparison to the building units, they noticed that MOFs have a charge distribution that remains constant, and their electronic properties show a wide range of bandgap energies categorized as insulators or semiconductors. The

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

• during suspension feeding. In the past, numerical simulations were used to study the detection of prey, mates, or predators and the feeding current generation by limb motion [28][39][40][41]. However, mechanical property gradients and adhesion of setae were previously not addressed. As model organism we

• . Results and Discussion Numerical simulations In this study, we restricted ourselves to a few biologically important questions: Is there a difference in feeding performance between a system possessing only short setae near the mouth opening and a system with both types of setae, long and short ones? Which

• amplitude? To elucidate this, we performed a set of numerical simulations with different configurations of the setae, the segments’ elasticity, and the adhesion of the segments. The relationship between different variants of elasticity for a system composed of only short setae, as well as for a system

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

• completely understood. The behaviour of the conductance is examined as kinks of varying angular intensity are included into nanowires. The effects on thermal transport are evaluated through molecular dynamics simulations, phonon Monte Carlo simulations and classical solutions of the Fourier equation. A

• system per unit time, P divided by temperature difference ΔT throughout the system: Molecular dynamics In Figure 2 we show the thermal conductance of kinked nanowires in MD simulations as they vary with kink angle. The cylindrical nanowires were simulated using a Lennard-Jones potential and built on an

• is known that nanoscale simulations can result in unexpected trends of thermal transport with system dimensions [35]. Since the variation in length and radius is over a small range, we do not see any anomalous trends in the thermal conductance. All the systems presented have broadly similar trends up

Transferability of interatomic potentials for silicene

• Marcin Maździarz

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

• potentials, a series of molecular dynamics (MD) simulations (200 atoms and 10000 timesteps, NVE ensemble) and LAMMPS’s built-in function timesteps/s were used. The results were then normalized relative to the longest run time. Interatomic potentials The parameterizations of the potentials listed below were

• the SO(3) smooth power spectrum potential (SO(3)) fitted to the ground-state of the crystalline silicon structure, strained structures, slabs, vacancy, and liquid configurations from DFT simulations ACE [45]: the machine-learning-based (ML-IAP) variant of the atomic cluster expansion potential (ACE

• , ReaxFF and MEAM2011, give the best quantitative performance measured by the total mean absolute percentage error (MAPE), see Table 6. Regarding the cost of calculations in terms of relative performance measured as normalized timesteps per second in molecular dynamics (MD) simulations, the EDIP and

Observation of multiple bulk bound states in the continuum modes in a photonic crystal cavity

• Rui Chen,
• Yi Zheng,
• Xingyu Huang,
• Qiaoling Lin,
• Chaochao Ye,
• Meng Xiong,
• Martijn Wubs,
• Yungui Ma,
• Minhao Pu and
• Sanshui Xiao

Beilstein J. Nanotechnol. 2023, 14, 544–551, doi:10.3762/bjnano.14.45

• simulations. Our findings have potential applications regarding the mode selectivity in BIC devices to manipulate the lasing mode in photonic-crystal surface-emitting lasers or the radiation pattern in nonlinear optics. Keywords: bound states in the continuum; bulk modes analysis; photonic crystal

•  1c at which is larger than 104. ANSYS simulations of the same device could yield more accurate Qr values of each mode, but only at computational cost that is too high for normal computers. The lower quality factor of the fabricated samples compared to the simulations in Figure 1c is due to the

• simulation, see Figure 5a. The waist radius of the Gaussian beam is 2 μm, which is similar to the focal spot in the experiment. The resonance spectra are extracted in the reflection monitor by applying an apodization window to cut the incident power. It could be observed in these simulations that the mode