Polymorphic self-assembly of pyrazine-based tectons at the solution–solid interface

• Achintya Jana,
• Puneet Mishra and
• Neeladri Das

Beilstein J. Nanotechnol. 2019, 10, 494–499, doi:10.3762/bjnano.10.50

• theoretical simulations [24][25][26]. For this purpose, our experimental results with sub-molecular resolution can provide valuable inputs for future theoretical calculations on related molecule–substrate systems. Another possible reason for the observed polymorphism could be attributed to a competition

Sub-wavelength waveguide properties of 1D and surface-functionalized SnO₂ nanostructures of various morphologies

• Venkataramana Bonu,
• Binaya Kumar Sahu,
• Arindam Das,
• Sankarakumar Amirthapandian,
• Sandip Dhara and
• Harish C. Barshilia

Beilstein J. Nanotechnol. 2019, 10, 379–388, doi:10.3762/bjnano.10.37

• section. OTS molecules are more reactive with –OH groups on the metal oxide surfaces [31][32][33]. Molecular dynamics simulations revealed that the OB site of SnO2 was the most preferable site for the formation of –OH groups [34][35]. Thus, OTS binds dominantly at OB sites over the OP sites of SnO2 NPs

Intuitive human interface to a scanning tunnelling microscope: observation of parity oscillations for a single atomic chain

• Sumit Tewari,
• Jacob Bakermans,
• Christian Wagner,
• Federica Galli and
• Jan M. van Ruitenbeek

Beilstein J. Nanotechnol. 2019, 10, 337–348, doi:10.3762/bjnano.10.33

• . Looking up the value from the lookup table is faster than calculating it, resulting in better performance. We have compared this speed up in simulation due to the aforementioned approximations with a standard implementation of the MD simulations without any approximations. For this we performed a

• feedback loop from the experimental conductance values, a real-time conductance estimation based on the atomistic positions given by the MD simulations could be useful. Tight-binding models have been known [56] to give a relatively fast (as compared to DFT and other computationally expensive methods

Geometrical optimisation of core–shell nanowire arrays for enhanced absorption in thin crystalline silicon heterojunction solar cells

• Robin Vismara,
• Olindo Isabella,
• Andrea Ingenito,
• Fai Tong Si and
• Miro Zeman

Beilstein J. Nanotechnol. 2019, 10, 322–331, doi:10.3762/bjnano.10.31

• reflectance measured by means of a Perkin Elmer LAMBDA 950 UV–vis–NIR spectrophotometer. Modelling approach Simulations of the radial heterojunction c-Si nanowire solar cell were carried out by means of a 3D Maxwell equation solver, based on the finite element method (FEM). The “High Frequency Structure

• defect removal etching [53], which would dramatically improve the surface passivation. Geometrical study of nanowire arrays To further understand the interaction of light with nanowires, and how the presence of the NW array affects the absorption in the active silicon layer, optical simulations were used

Nitrous oxide as an effective AFM tip functionalization: a comparative study

• Taras Chutora,
• Bruno de la Torre,
• Pingo Mutombo,
• Jack Hellerstedt,
• Jaromír Kopeček,
• Pavel Jelínek and
• Martin Švec

Beilstein J. Nanotechnol. 2019, 10, 315–321, doi:10.3762/bjnano.10.30

• characterize the adsorption of the N2O species on Au(111) by means of atomic force microscopy with CO-functionalized tips and density functional theory (DFT) simulations. Subsequently we devise a method of attaching a single N2O to a metal tip apex and benchmark its high-resolution imaging and spectroscopic

Heating ability of magnetic nanoparticles with cubic and combined anisotropy

• Nikolai A. Usov,
• Mikhail S. Nesmeyanov,
• Elizaveta M. Gubanova and
• Natalia B. Epshtein

Beilstein J. Nanotechnol. 2019, 10, 305–314, doi:10.3762/bjnano.10.29

• using numerical simulations. We take into account the influence of thermal agitation of particle magnetic moments at a room temperature and the effect of mutual magneto–dipole interaction between the nanoparticles on the assembly behavior. The aim of this paper is to estimate the SAR of magnetite

• ][19][20][21][22][24][25]. In addition, in the calculations performed, the fractal nature [24][25][26][27] of magnetic clusters in biological media is taken into account. The numerical simulations are carried out using the Landau–Lifshitz (LL) stochastic equation [22][28][29][30][31]. It is found that

Magnetic-field sensor with self-reference characteristic based on a magnetic fluid and independent plasmonic dual resonances

• Kun Ren,
• Xiaobin Ren,
• Yumeng He and
• Qun Han

Beilstein J. Nanotechnol. 2019, 10, 247–255, doi:10.3762/bjnano.10.23

• consistent with the results in [31]. If there is no disk and no stub 2, κ1d = 0 and κw2 = 0, then Equaiton 13 reduces to which is same as Equation 11. This is exactly the transmission efficiency of a one-stub system. Results and Discussion Numerical simulations were performed by using COMSOL Multiphysics to

• investigate the spectral response. In the simulations, we fix W = 50 nm and g = 10 nm. The radius of the disk is R = 280 nm. The widths of stubs are W1 = 100 nm, and W2 = 100 nm. The lengths of the stubs are L1 = 180 nm, and L2 = 280 nm. The obtained transmission spectra for different resonator-coupled

Mechanism of silica–lysozyme composite formation unravelled by in situ fast SAXS

• Tomasz M. Stawski,
• Daniela B. van den Heuvel,
• Rogier Besselink,
• Dominique J. Tobler and
• Liane G. Benning

Beilstein J. Nanotechnol. 2019, 10, 182–197, doi:10.3762/bjnano.10.17

• included from Equation 5 (and Equations 6–14). The simulations show the important effects that polydispersity has on the structure factor and the position of the correlation peak in ROI V. Typically, for correlations originating from (sticky) hard-sphere interactions, one considers the following dependence

• close to that of the protein molecule [22][53]. Su et al. [54] found that at small surface coverage the lysozyme attaches to silica NPs in a side on orientation, and recently the molecular dynamics simulations by Hildebrand et al. [55] also further confirmed that the side-on orientation of lysozyme with

Sputtering of silicon nanopowders by an argon cluster ion beam

• Xiaomei Zeng,
• Vasiliy Pelenovich,
• Zhenguo Wang,
• Wenbin Zuo,
• Sergey Belykh,
• Alexander Tolstogouzov,
• Dejun Fu and
• Xiangheng Xiao

Beilstein J. Nanotechnol. 2019, 10, 135–143, doi:10.3762/bjnano.10.13

• under-cosine shape, in other words, the atoms are sputtered mostly in the lateral direction [5]. This effect results in another prominent phenomenon called surface smoothing. Using molecular dynamics (MD) and Monte Carlo simulations it has been shown that the effect of the cluster impact depends on the

• nanowires. There are many molecular dynamics simulations using the collision cascade theory and, at the same time, only a few experimental studies on the interaction of monomer and cluster projectiles with nanodimensional systems. Using a MD simulation, Kissel et al. [16] have studied the effect of the

• compared to the sputtering of the bulk target. The sputtering yield versus radius of a-Si or SiGe particles scaled to the energy deposition depth has been studied by Nietiadi et al. using MD and Monte Carlo simulations [20][21]. As projectiles, Ar atoms were used with an energy of 20 keV. The sputtering

Surface plasmon resonance enhancement of photoluminescence intensity and bioimaging application of gold nanorod@CdSe/ZnS quantum dots

• Siyi Hu,
• Yu Ren,
• Yue Wang,
• Jinhua Li,
• Junle Qu,
• Liwei Liu,
• Hanbin Ma and
• Yuguo Tang

Beilstein J. Nanotechnol. 2019, 10, 22–31, doi:10.3762/bjnano.10.3

• used the GNRs to enhance the PL intensity of the CdSe/ZnS QDs. The PL from GNR@CdSe/ZnS nanoparticles is approximately four times more than that from CdSe/ZnS QDs. Finite difference time domain (FDTD) simulations were also conducted to understand the plasmon coupling effect on PL enhancement

• . From the above equations, we can see the PL enhancement effected by the F(ω) and ηa(ω). Here η0(ω) is the quantum efficiency related to the enhancement as a reference [22][23]. For FDTD simulations we use a dipole source to simulate the QDs, which emit in the wavelength range from 450 nm to 800 nm with

Hydrogen-induced plasticity in nanoporous palladium

• Markus Gößler,
• Eva-Maria Steyskal,
• Markus Stütz,
• Norbert Enzinger and
• Roland Würschum

Beilstein J. Nanotechnol. 2018, 9, 3013–3024, doi:10.3762/bjnano.9.280

• still plausible in this case, although with a reduced strain amplitude. Lattice reorientations driven by surface stress, suggested by simulations in both pristine [40] and hydrided Pd nanowires [41], could also be indicative for the concept of a surface-stress contribution to the α-phase straining

• lower surface areas measured after compression tests [47]. Therefore, in our case of nanoporous palladium under compression a coarsening of the structure can be expected, giving rise to the length contraction. It has been shown using molecular dynamics (MD) simulations that plastic deformation at

Electrostatic force microscopy for the accurate characterization of interphases in nanocomposites

• Diana El Khoury,
• Richard Arinero,
• Jean-Charles Laurentie,
• Mikhaël Bechelany,
• Michel Ramonda and
• Jérôme Castellon

Beilstein J. Nanotechnol. 2018, 9, 2999–3012, doi:10.3762/bjnano.9.279

• deduced by comparison of experimental data and numerical simulations, as well as the interface state of silicone dioxide layers. Keywords: atomic force microscopy; building-block materials; dielectric permittivity; electrostatic force microscopy; finite element simulation; interphases; nanocomposites

• experimental results were compared to finite element numerical simulations, obtained with the AC–DC module, electrostatics physics interface, of the Comsol® Multiphysics software. Results and Discussion In our previous work, we verified that EFM can distinguish homogeneous from heterogeneous stacked materials

• of the time (in several comparable samples) measured with different probes. Since, as in this section, experimental data and simulations for a large set of samples were compared, only the results obtained with a specific probe will be presented. Tip calibration The first step to compare experimental

Size limits of magnetic-domain engineering in continuous in-plane exchange-bias prototype films

• Alexander Gaul,
• Daniel Emmrich,
• Timo Ueltzhöffer,
• Henning Huckfeldt,
• Hatice Doğanay,
• Johanna Hackl,
• Muhammad Imtiaz Khan,
• Daniel M. Gottlob,
• Gregor Hartmann,
• André Beyer,
• Dennis Holzinger,
• Slavomír Nemšák,
• Claus M. Schneider,
• Armin Gölzhäuser,
• Günter Reiss and
• Arno Ehresmann

Beilstein J. Nanotechnol. 2018, 9, 2968–2979, doi:10.3762/bjnano.9.276

• electron microscopy (X-PEEM) and investigating the magnetic charge state of the DWs by magnetic force microscopy (MFM). The experiments have been corroborated by micromagnetic simulations. Results and Discussion The ion bombardment induced magnetic pattering of artificial domains in exchange-bias

• and the ion straggling in the sample. The corresponding lateral range of this effect has been estimated by SRIM [42] simulations to be less than 30 nm at the ferromagnet (F)/antiferromagnet (AF) interface of the investigated layer system (see Appendix, Figure 5) and maximum 90 nm in the deep bulk of

• charged DWs it is a priori not possible to correlate the MFM signal to the magnetization configuration, as there is no one-to-one correspondence of these two quantities [43]. Therefore, we performed micromagnetic simulations in OOMMF for the domain shapes of Figure 4a–d. The resulting spatial

Site-controlled formation of single Si nanocrystals in a buried SiO₂ matrix using ion beam mixing

• Xiaomo Xu,
• Thomas Prüfer,
• Daniel Wolf,
• Hans-Jürgen Engelmann,
• Lothar Bischoff,
• René Hübner,
• Karl-Heinz Heinig,
• Wolfhard Möller,
• Stefan Facsko,
• Johannes von Borany and
• Gregor Hlawacek

Beilstein J. Nanotechnol. 2018, 9, 2883–2892, doi:10.3762/bjnano.9.267

• between the SiO2 layers and perpendicular to the incident Ne+ beam. Keywords: helium ion microscopy; ion beam mixing; Monte Carlo simulations; phase separation; single electron transistor; Introduction Silicon has been the main material in the semiconductor industry for almost all use cases with the

• is supported by computer simulations of the ion beam mixing and phase separation process. Second, a systematic study of Si+ NC formation is reported, to define optimized irradiation and annealing parameters. Third, these parameters are adapted to the FIB approach using the HIM. For this scenario

• , dynamic binary collision and kinetic Monte Carlo (kMC) computer simulations predict the formation of a chain of single Si NCs due to the strong reduction of the SiO2 volume in which the Si excess is sufficient for NC formation. Finally, a single Si NC embedded in SiO2 is isolated by FIB-based transmission

Charged particle single nanometre manufacturing

• Philip D. Prewett,
• Cornelis W. Hagen,
• Claudia Lenk,
• Steve Lenk,
• Marcus Kaestner,
• Tzvetan Ivanov,
• Ahmad Ahmad,
• Ivo W. Rangelow,
• Xiaoqing Shi,
• Stuart A. Boden,
• Alex P. G. Robinson,
• Dongxu Yang,
• Sangeetha Hari,
• Marijke Scotuzzi and
• Ejaz Huq

Beilstein J. Nanotechnol. 2018, 9, 2855–2882, doi:10.3762/bjnano.9.266

• and spaces on bulk silicon. Figure 11 shows schematically the evolution of EBID into a controlled nanopatterning technique since the first demonstration of its high resolution, followed by simulations and experiments on thin films to study the ultimate resolution achievable. This has ultimately

• exposure to the electron beam resulting in the formation of surface defects. They performed EBIE of ultra nanocrystalline diamond as well as numerical simulations to study this effect and demonstrated that the rate is limited by the number of active sites available for etching. In the field of sub-10 nm

• EBIE, considerable work needs to be done both experimentally and theoretically. The resolution in EBIE, as in EBID, is usually limited by the distribution of electrons (PEs, SEs and BSEs) at the sample surface. Using simulations, Lobo et al. [98] presented simultaneous EBIE and EBID within the beam

Accurate control of the covalent functionalization of single-walled carbon nanotubes for the electro-enzymatically controlled oxidation of biomolecules

• Naoual Allali,
• Veronika Urbanova,
• Mathieu Etienne,
• Xavier Devaux,
• Martine Mallet,
• Brigitte Vigolo,
• Jean-Joseph Adjizian,
• Chris P. Ewels,
• Sven Oberg,
• Alexander V. Soldatov,
• Edward McRae,
• Yves Fort,
• Manuel Dossot and
• Victor Mamane

Beilstein J. Nanotechnol. 2018, 9, 2750–2762, doi:10.3762/bjnano.9.257

• electrocatalytic oxidation of NADH. Moreover, molecular dynamic simulations confirm the essential role of the PEG linker in the efficiency of the bioelectrochemical device in water, due to the favorable interaction between the ETG units and water molecules that prevents π-stacking of the ferrocene unit on the

• (11,5) can be unambiguously assigned to this tube. To strengthen the interpretation of the images obtained on the small object lying at the surface of the tube, image simulations were done for a SWCNT grafted with a FcETG2 group. A structural model of a SWCNT with (11,6) chiral indices was used for the

• the tube and the cyclopentadiene was fixed at 0.35 nm. Simulations were carried out in steps of 1 nm for focuses from −12 nm to 12 nm for the HAADF and BF detectors. For HAADF simulations the contrast obtained matches well with that experimentally detected (Figure 10c and Figure 10d, compared to the

Disorder in H⁺-irradiated HOPG: effect of impinging energy and dose on Raman D-band splitting and surface topography

• Lisandro Venosta,
• Noelia Bajales,
• Sergio Suárez and
• Paula G. Bercoff

Beilstein J. Nanotechnol. 2018, 9, 2708–2717, doi:10.3762/bjnano.9.253

• 50 μC, assures a dose of 1016 H+ ions/cm2, while a dose of 1014 ions/cm2 is achieved with a charge of 1 μC. The irradiation energy was chosen according to the desired penetration depth of the ions in the sample, previously calculated via numeric simulations using the software SRIM [29]. Approximate

• impinging energy is approximately four times greater than in the case of lower energy. In fact, SRIM simulations allowed us to estimate penetration depths of 3.3 μm and 12.6 μm for low and high energies, respectively. Hence, a smaller mean free path of the ions results in the case of low energy, which

Silencing the second harmonic generation from plasmonic nanodimers: A comprehensive discussion

• Jérémy Butet,
• Gabriel D. Bernasconi and
• Olivier J. F. Martin

Beilstein J. Nanotechnol. 2018, 9, 2674–2683, doi:10.3762/bjnano.9.250

• straightforward and nonlinear plasmonic nanorulers need to be carefully calibrated [48]. Finally, it would be interesting to extend the present study to aluminum nanoantennas, since a significant bulk quadrupolar SHG is expected in this case [49]. (a) Example of one mesh used for the simulations. The nanorod

• . In this example, the gap is 20 nm. Far-field second harmonic intensity for a dimer made of perfect nanorods (solid lines) and with defects (dashed lines). The gap between the nanorods is 5 nm for panel (b) and 20 nm for panel (c). (a) Example of one mesh used for the simulations for the dimers with

Nanoantenna structures for the detection of phonons in nanocrystals

• Alexander G. Milekhin,
• Sergei A. Kuznetsov,
• Ilya A. Milekhin,
• Larisa L. Sveshnikova,
• Tatyana A. Duda,
• Ekaterina E. Rodyakina,
• Alexander V. Latyshev,
• Volodymyr M. Dzhagan and
• Dietrich R. T. Zahn

Beilstein J. Nanotechnol. 2018, 9, 2646–2656, doi:10.3762/bjnano.9.246

• -wave electromagnetic simulations of the electromagnetic field distribution around the micro- and nanoantennas were employed to realize the maximal SEIRA enhancement for structural parameters of the arrays whereby the LSPR and the NC optical phonon energies coincide. The SEIRA experiments quantitatively

• confirmed the computational results. The maximum SEIRA enhancement was observed for linear nanoantennas with optimized structural parameters determined from the electromagnetic simulations. The frequency position of the feature’s absorption seen in the SEIRA response evidences that the NC surface and

• SEIRA by optical phonons in semiconductor NCs [23]. The electromagnetic field distribution around the linear antennas was calculated using three-dimensional electrodynamics simulations, where the maximal SEIRA enhancement was realized for an array period of about 15 μm when the energy of a diffraction

Nanostructured liquid crystal systems and applications

• Alexei R. Khokhlov and
• Alexander V. Emelyanenko

Beilstein J. Nanotechnol. 2018, 9, 2644–2645, doi:10.3762/bjnano.9.245

• directions, such as novel LC phases, structure and phase behavior design and synthesis of LC materials photonic, electro- and photo-responsive LC systems theory and simulations of LC systems LC polymers, elastomers, colloids and gels hybrid and nanostructured LC systems biological, lyotropic and chromonic LC

Enhancement of X-ray emission from nanocolloidal gold suspensions under double-pulse excitation

• Wei-Hung Hsu,
• Frances Camille P. Masim,
• Armandas Balčytis,
• Hsin-Hui Huang,
• Tetsu Yonezawa,
• Aleksandr A. Kuchmizhak,
• Saulius Juodkazis and
• Koji Hatanaka

Beilstein J. Nanotechnol. 2018, 9, 2609–2617, doi:10.3762/bjnano.9.242

• . The plasmon resonance excitation for these NPs is expected to be near 520 nm. This provides a moderate enhancement of the optical near-fields as shown further by numerical simulations. The incident fluence of the main pulse used in the present study significantly exceeds both the ablation threshold

• radius equal to the skin depth ls shows that light is mostly reflected at the rim of this volume and is not reaching the interior of the volume (as expected). These FDTD simulations illustrate only qualitatively what the main pulse encounters in a solution film of colloidal gold nanoparticles and that a

• with Prof. Eugene G. Gamaly. FDTD simulations were performed on the swinSTAR supercomputer at Swinburne University of Technology. (a) Schematics of experiment showing polarizations of the pre-pulse E1 and the main pulse E2 in the plane of incidence (xz-plane). (b) The absorption spectrum of the sample

Au–Si plasmonic platforms: synthesis, structure and FDTD simulations

• Anna Gapska,
• Marcin Łapiński,
• Paweł Syty,
• Wojciech Sadowski,
• Józef E. Sienkiewicz and
• Barbara Kościelska

Beilstein J. Nanotechnol. 2018, 9, 2599–2608, doi:10.3762/bjnano.9.241

• . This sample was subsequently chosen for theoretical calculations. Simulations of electromagnetic field propagation through the produced samples were performed using the finite-difference time domain (FDTD) method. The calculated absorbance, as a result of the FDTD simulation shows a quite good

• distributions, which could be helpful in identifying some structures in the investigated system (so called hot spots), responsible for light enhancement at some frequencies. This can be achieved by using numerical simulations. The method often used for this type of calculation is the finite-difference time

• 200–1100 nm. Simulations of electromagnetic field propagation through the produced samples were performed using FDTD calculations [7][8]. The method allows one to find the spatial distribution of all components of electromagnetic field propagating through the investigated system, at selected time

Friction reduction through biologically inspired scale-like laser surface textures

• Johannes Schneider,
• Vergil Djamiykov and
• Christian Greiner

Beilstein J. Nanotechnol. 2018, 9, 2561–2572, doi:10.3762/bjnano.9.238

• . In the case of lubricated contacts, we will also involve fluid dynamics modelling to understand and optimize the tribological behaviour of these surfaces. For dimpled surface morphologies, such simulations have recently been able to explain the beneficial effect of laser surface texturing [27][50

• ]. An intriguing result of these simulations is that the depth of the surface textures is expected to have a stronger influence as compared to their lateral size. This result, that was verified experimentally [50], demonstrates that mechanisms explaining classical round dimples can unfortunately not

• elaborate fluid dynamics simulations. As far as the unlubricated experiments are concerned, the concept developed by Bowden and Tabor [51] points out that most frictional energy dissipation is due to plastic deformation of the subsurface layer. If one of the sliding partners is harder than the other, the

Effective sensor properties and sensitivity considerations of a dynamic co-resonantly coupled cantilever sensor

• Julia Körner

Beilstein J. Nanotechnol. 2018, 9, 2546–2560, doi:10.3762/bjnano.9.237

• effective spring constants but also for the effective quality factor as well as amplitude considerations. Although the expressions without damping have been used, a comparison of effective spring constants obtained by Spice simulations of the damped co-resonantly coupled system and the undamped analytical

• compared to values obtained by numerical circuit simulations of the coupled system with the software LTSpice. Thereby, a two step approach was used where first the amplitude response curve of the coupled system was simulated for varying properties of the subsystems and degree of frequency matching. In a

• the simulation. Although the comparison between an analytical formula and simulations is somewhat limited by the parameter space covered in the simulation, the results strongly indicate that the derived analytical expression gives a very good estimate for the effective quality factors of a co

High-temperature magnetism and microstructure of a semiconducting ferromagnetic (GaSb)_1−x(MnSb)_x alloy

• Leonid N. Oveshnikov,
• Elena I. Nekhaeva,
• Alexey V. Kochura,
• Alexander B. Davydov,
• Mikhail A. Shakhov,
• Sergey F. Marenkin,
• Oleg A. Novodvorskii,
• Alexander P. Kuzmenko,
• Alexander L. Vasiliev,
• Boris A. Aronzon and
• Erkki Lahderanta

Beilstein J. Nanotechnol. 2018, 9, 2457–2465, doi:10.3762/bjnano.9.230

• are several other phenomena that can be relevant. Thus, to elucidate their contributions, a more detailed study with quantitative simulations is needed. However, this it is out of the scope of the present paper. To establish high-temperature ferromagnetism of MnSb inclusions via spin-polarized