Self-assembly and spectroscopic fingerprints of photoactive pyrenyl tectons on hBN/Cu(111)

• Domenik M. Zimmermann,
• Knud Seufert,
• Luka Ðorđević,
• Tobias Hoh,
• Sushobhan Joshi,
• Tomas Marangoni,
• Davide Bonifazi and
• Willi Auwärter

Beilstein J. Nanotechnol. 2020, 11, 1470–1483, doi:10.3762/bjnano.11.130

• polarizable continuum model (CPCM) was used to introduce nonspecific solvation effects. The spectra were generated either with GaussView 5 [94] or GaussSum [95], assuming a half-width of 0.15 eV for proper simulation. The IP and EA were determined as the vertical energy difference between the neutral molecule

Protruding hydrogen atoms as markers for the molecular orientation of a metallocene

• Linda Laflör,
• Michael Reichling and
• Philipp Rahe

Beilstein J. Nanotechnol. 2020, 11, 1432–1438, doi:10.3762/bjnano.11.127

• between experiment and simulation might also reflect a more general feature of repulsive mode imaging. While the tip–surface interaction force curves in the attractive region differ significantly from each other for different tip-terminating species, the force curves in the repulsive region are so steep

• staggered molecular conformation [22]. The protruding hydrogen atoms align in this geometry along a different direction with respect to geo 1 due to the partly staggered conformation of the Cp rings. The corresponding PPM image calculations with identical simulation parameters as before for a CO tip are

• frequency shift image. An inverted colour scale is used for the constant-height Δf NC-AFM data to match the topography appearance.) High-resolution NC-AFM imaging and simulation. Experimental and simulated frequency-shift images of a single molecular row along the direction (red arrows). Exemplary

On the frequency dependence of viscoelastic material characterization with intermittent-contact dynamic atomic force microscopy: avoiding mischaracterization across large frequency ranges

• Enrique A. López-Guerra and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 1409–1418, doi:10.3762/bjnano.11.125

• (through simulation) the behavior of the dynamic AFM observables for hypothetical materials as a function of the frequency. We find this to be particularly important, as a review of the literature (including several of our own previous works), shows that dynamic AFM characterization has been routinely

• provides the simulation procedures and parameters). The amplitude curves (Figure 3a) exhibit the typical shape with bistability transitions [2]. We also notice that the amplitude values in the repulsive branch are larger for material 1 than for material 2. This is consistent with Figure 2, which shows that

• material 2 at 70 kHz, whereby material 2 appears much stiffer than material 1. Furthermore, the near absence of dissipation in the force curves of both materials supports the observed lack of phase sensitivity to material differences, in agreement with the literature [36][37]. For the simulation at 350 kHz

Transient coating of γ-Fe₂O₃ nanoparticles with glutamate for its delivery to and removal from brain nerve terminals

• Konstantin Paliienko,
• Artem Pastukhov,
• Michal Babič,
• Daniel Horák,
• Olga Vasylchenko and
• Tatiana Borisova

Beilstein J. Nanotechnol. 2020, 11, 1381–1393, doi:10.3762/bjnano.11.122

• mode v1.61. The laser correlation spectrometer was equipped with a multi-computing correlator type 7032 CE. Simulation of spatial structure of γ-Fe2O3 nanoparticles coated with blood plasma protein biocorona Simulations of biocorona formation at the surface of γ-Fe2O3 nanoparticles were performed using

• software for graphic-mathematical modeling, that is, a demonstration version of Diamond 4.5.3 (Crystal Impact GbR©) for the simulation of nanoparticle polycrystals, a demonstration version of LeadIT 2.3.2 (BioSolveIT GmbH©) to find the most probable binding sites between protein and nanoparticles, a free

• treatment with blood plasma were transferred into the standard salt solution. The mean nanoparticle size was 245 nm (Figure 8b), confirming that blood plasma prevented a significant increase in particle size due to presence of chelating agents in the standard salt solution. Simulation of the spatial

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

• terminations of different reactivity. Through this analysis we are able to identify unique electronic and structural signatures associated with the defects of each imaging mode. By combining these results with a simple probe particle simulation of the STHM and AFM images, we were able to confirm the underlying

Effect of localized helium ion irradiation on the performance of synthetic monolayer MoS₂ field-effect transistors

• Jakub Jadwiszczak,
• Pierce Maguire,
• Conor P. Cullen,
• Georg S. Duesberg and
• Hongzhou Zhang

Beilstein J. Nanotechnol. 2020, 11, 1329–1335, doi:10.3762/bjnano.11.117

• ) Simulation of the S vacancy yield generated as the He+ ion beam penetrates the device at the contact stack, indicating damage to the metal–semiconductor interface. Acknowledgements We acknowledge D. Keane for helpful discussions and D. Daly for assistance with the helium ion microscope. Funding The

Ultrasensitive detection of cadmium ions using a microcantilever-based piezoresistive sensor for groundwater

• Dinesh Rotake,
• Anand Darji and
• Nitin Kale

Beilstein J. Nanotechnol. 2020, 11, 1242–1253, doi:10.3762/bjnano.11.108

• mN/m, which is well below the stiffness required for BioMEMS applications (1000 mN/m [41][42]). COMSOL 5.3 software is used to perform design and simulation of the piezoresistive sensor to optimize the dimensions for better stiffness and sensitivity [43]. The fabricated piezoresistive sensor layer

Gas sorption porosimetry for the evaluation of hard carbons as anodes for Li- and Na-ion batteries

• Yuko Matsukawa,
• Fabian Linsenmann,
• Maximilian A. Plass,
• George Hasegawa,
• Katsuro Hayashi and
• Tim-Patrick Fellinger

Beilstein J. Nanotechnol. 2020, 11, 1217–1229, doi:10.3762/bjnano.11.106

• the Mahle model [33]. Since our system could measure the adsorption amounts only up to p/p0 = 0.9, the measured value at this point was assumed to be the end point of the simulation curve at p/p0 = 1. The parameters were changed to get the simulation curves close to the actual adsorption isotherm

Influence of the magnetic nanoparticle coating on the magnetic relaxation time

• Mihaela Osaci and
• Matteo Cacciola

Beilstein J. Nanotechnol. 2020, 11, 1207–1216, doi:10.3762/bjnano.11.105

• fill in this gap, this study presents a numerical simulation model that elucidates how the nanoparticle coating affects the nanoparticle agglomeration tendency as well as the effective magnetic relaxation time of the system. To simulate the self-organization of the colloidal nanoparticles, a stochastic

• relaxation time; nanoparticle coating; numerical simulation; stochastic Langevin dynamics method; superparamagnetic nanoparticles; Introduction One of the most important biomedical applications of colloidal magnetic nanoparticle systems is magnetic hyperthermia applied as an alternative for cancer treatment

• nanoparticle properties [8]. In order to solve these issues, the current study aims to use simulation models to study the influence of nanoparticle coating on nanoparticle agglomeration tendency and on the Néel magnetic relaxation time, as well as on the effective magnetic relaxation time. Results and

Hybridization vs decoupling: influence of an h-BN interlayer on the physical properties of a lander-type molecule on Ni(111)

• Maximilian Schaal,
• Takumi Aihara,
• Marco Gruenewald,
• Felix Otto,
• Jari Domke,
• Roman Forker,
• Hiroyuki Yoshida and
• Torsten Fritz

Beilstein J. Nanotechnol. 2020, 11, 1168–1177, doi:10.3762/bjnano.11.101

• al. [32]. The distinct LEED pattern of the highly ordered DBP layer makes it possible to apply a quantitative analysis by means of a LEED simulation that is numerically fitted to the diffraction pattern. The resulting simulation is shown in Figure 3 as yellow circles overlaid with the LEED image. The

• as clusters of molecules on top of the first DBP layer. The fast Fourier transform (FFT) of that STM image resembles the LEED simulation of the molecular lattice (considering eight symmetry equivalent domains only), which supports our structural model. Valence band structure and work function change

• (logarithmic intensity scale, contrast inverted) of the highly ordered DBP layer on h-BN/Ni(111) grown at a substrate temperature of 170 °C. Half of the LEED image is superimposed by the LEED simulation. Yellow points and lines correspond to the reciprocal lattice of the DBP structure including symmetry

Thermophoretic tweezers for single nanoparticle manipulation

• Jošt Stergar and
• Natan Osterman

Beilstein J. Nanotechnol. 2020, 11, 1126–1133, doi:10.3762/bjnano.11.97

• with sizes of 1 μm and 200 nm in an aqueous medium. We model the effect with an overdamped Langevin dynamics simulation to obtain quantitative predictions. Since the feedback control algorithm can be easily modified, the resulting particle trapping potential can be thus arbitrarily shaped. We show this

• characteristic trapping length from the equilibrium probability density in a temperature field [24], ρ(x) = ρ0exp(−STΔT(x)) = ρ0exp(−ST∇Tx) as A lower temperature gradient therefore implies a less tight trap. Simulation It is clear that the trap stiffness depends on many factors, i.e., the diffusion constant of

• dynamics simulation of a spherical particle in water. The laser heating was modeled as an instantly imposed Gaussian-shaped temperature field, which changes its center position according to the feedback rule. To keep the model as simple as possible, the heat capacities of the substrate and the liquid, as

A new photodetector structure based on graphene nanomeshes: an ab initio study

• Babak Sakkaki,
• Hassan Rasooli Saghai,
• Ghafar Darvish and
• Mehdi Khatir

Beilstein J. Nanotechnol. 2020, 11, 1036–1044, doi:10.3762/bjnano.11.88

• ]. In this paper, for the first time, we study a new GNM-based photodetector using computational modeling. In order to do a complete device simulation, we initially perform ab initio DFT calculations to investigate the electronic and optical properties of the several materials used in devices channels

Extracting viscoelastic material parameters using an atomic force microscope and static force spectroscopy

• Cameron H. Parvini,
• M. A. S. R. Saadi and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2020, 11, 922–937, doi:10.3762/bjnano.11.77

• accurate models specifically designed for AFM experimentation and simulation. The AFM community has pursued the precise quantification and extraction of rate-dependent material properties, in particular, for a significant period of time, attempting to describe the standard viscoelastic response of

Three-dimensional solvation structure of ethanol on carbonate minerals

• Hagen Söngen,
• Ygor Morais Jaques,
• Peter Spijker,
• Christoph Marutschke,
• Stefanie Klassen,
• Ilka Hermes,
• Ralf Bechstein,
• Lidija Zivanovic,
• John Tracey,
• Adam S. Foster and
• Angelika Kühnle

Beilstein J. Nanotechnol. 2020, 11, 891–898, doi:10.3762/bjnano.11.74

• reveals a qualitatively similar ethanol arrangement on both carbonates, indicating the general nature of this finding. Keywords: 3D AFM; calcite; ethanol; magnesite; MD simulation; solvation structure; Introduction Sedimentary rocks including the minerals calcite and magnesite are abundant constituents

• reveals some minor differences that are within the variations typically seen for different tips. Thus, our experimental findings suggest these findings to be equally valid for the magnesite–ethanol interface. MD simulation results To allow for consistent comparisons between our experimental data and

• ethanol molecules throughout the production run of the simulation. In the graphs in Figure 2b and 2d, the atomic number density profiles for ethanol–carbon, hydroxy–oxygen and hydroxy–hydrogen atoms averaged from the data presented in the slice are shown. The density maxima for the hydroxy atoms directly

Simulations of the 2D self-assembly of tripod-shaped building blocks

• Łukasz Baran,
• Wojciech Rżysko and
• Edyta Słyk

Beilstein J. Nanotechnol. 2020, 11, 884–890, doi:10.3762/bjnano.11.73

• as follows. In the next section, we describe our model and simulation details used in the course of our study. Then, we present the results of our simulations, which show various structures, depending on the molecular architecture, and their characterization. Finally, we briefly summarise our

• findings. Model and Simulation Details In this paper, we have used the same approach as in [37][39][40], which is a coarse-grained MD model, now extended to describe the behavior of tripod building blocks. One of the examples of chemical compounds with this molecular geometry is benzene-1,3,5-tricarboxylic

• latter means that the only attraction in the system is due to the interactions between active sites. The harmonic potential constants are equal to kbb ≡ kab = 1000ε/σ2 and kθ = 1000ε/rad2. All MD simulations have been performed in the NVT ensemble with the LAMMPS simulation package [42][43]. The standard

Transition from freestanding SnO₂ nanowires to laterally aligned nanowires with a simulation-based experimental design

• Jasmin-Clara Bürger,
• Sebastian Gutsch and
• Margit Zacharias

Beilstein J. Nanotechnol. 2020, 11, 843–853, doi:10.3762/bjnano.11.69

• laterally aligned nanowires, indicating that the nanowire growth takes place in a transient period of the gas exchange. Keywords: finite element method simulation; laterally aligned nanowires; planar growth; tin oxide; vapor–liquid–solid nanowire growth; Introduction Since the first reports in 1964 by

• process parameters for laterally aligned NWs [22][23]. The simulation should also provide information about the influence of modification to the volumetric flow and the process pressure for the systems reported in literature [15][16]. Therefore, we simulated a one-zone furnace instead of a two-zone

• better comparison with the studies of Wang et al. and Kim et al., we chose a one-zone furnace for simulation [15][16]. The temperature was not taken into account as the main influencing parameter in these simulations because the temperature range for laterally aligned NWs lies within the same temperature

Integrated photonics multi-waveguide devices for optical trapping and Raman spectroscopy: design, fabrication and performance demonstration

• Gyllion B. Loozen,
• Arnica Karuna,
• Mohammad M. R. Fanood,
• Erik Schreuder and
• Jacob Caro

Beilstein J. Nanotechnol. 2020, 11, 829–842, doi:10.3762/bjnano.11.68

• scale) and the mass producibility. In [6], we presented a detailed simulation study of the trapping capabilities for extracellular vesicles (EVs) of the dual-waveguide trap we used in [5]. EVs are small cell-derived particles (diameter ranging from 30 to 1000 nm) and are important as potential

• index of silicon nitride, silicon oxide and water is chosen as nSi3N4 = 2.00, nSiO2 = 1.45, and nH20 = 1.33, respectively. To obtain the characteristics of the emitted beams, we follow the simulation approach of our previous work [6]. Figure 2a shows the longitudinal profiles of the energy density U of

Adsorption behavior of tin phthalocyanine onto the (110) face of rutile TiO₂

• Lukasz Bodek,
• Mads Engelund,
• Aleksandra Cebrat and
• Bartosz Such

Beilstein J. Nanotechnol. 2020, 11, 821–828, doi:10.3762/bjnano.11.67

• ) 15 × 15 nm2, b) 9 × 9 nm2, c) 3.4 × 2.9 nm2; It = 15 pA; Utip = 1.6 V. Scale bars: a) 3 nm, b) 2 nm and c) 1 nm. a) RT-STM image of SnPc molecules in both geometries; b) LT-STM image of a molecule identified as Sn-down Pc; c) empty-state STM image simulation obtained for the lowest unoccupied

Quantitative determination of the interaction potential between two surfaces using frequency-modulated atomic force microscopy

• Nicholas Chan,
• Carrie Lin,
• Tevis Jacobs,
• Robert W. Carpick and
• Philip Egberts

Beilstein J. Nanotechnol. 2020, 11, 729–739, doi:10.3762/bjnano.11.60

• experiments is often challenging as the measured adhesion and friction forces cannot provide direct mechanistic understanding of atomic-scale interactions that occur at the contact interface. Thus, it is often desirable to incorporate complementary atomistic simulation techniques [18][19][20][21] or contact

Effect of Ag loading position on the photocatalytic performance of TiO₂ nanocolumn arrays

• Jinghan Xu,
• Yanqi Liu and
• Yan Zhao

Beilstein J. Nanotechnol. 2020, 11, 717–728, doi:10.3762/bjnano.11.59

• efficiency of methylene blue (MB) compared with Ag-coated TiO2 (ACT) nanocolumn arrays and pure TiO2 nanocolumns arrays. Both experimental and theoretical simulation results demonstrated that the enhanced photocatalytic performance of AFT nanocolumn arrays was attributed to the surface plasmon resonance (SPR

• the influence of Ag loading position and deposition thickness on the photocatalytic reaction, we used a finite-difference time-domain (FDTD) simulation to study the electromagnetic field distribution of Ag-loaded TiO2 arrays with different structures. Figure 8 shows the simulation of the electric

• (c1–4) shows the results of the simulation of the AFT3 structure. The diameter of Ag particles in the nanocolumn is 8 nm, the distance between the horizontal and vertical spherical centers is 11 nm, the distance between the vertical spherical centers is 14 nm, and the diameter of Ag particles at the

Stochastic excitation for high-resolution atomic force acoustic microscopy imaging: a system theory approach

• Edgar Cruz Valeriano,
• José Juan Gervacio Arciniega,
• Christian Iván Enriquez Flores,
• Susana Meraz Dávila,
• Joel Moreno Palmerin,
• Martín Adelaido Hernández Landaverde,
• Yuri Lizbeth Chipatecua Godoy,
• Aime Margarita Gutiérrez Peralta,
• Rafael Ramírez Bon and
• José Martín Yañez Limón

Beilstein J. Nanotechnol. 2020, 11, 703–716, doi:10.3762/bjnano.11.58

• presented and discussed. Equation 21 and Equation 27 are simulated with the following numerical data obtained from [28]: E = 169.7 GPa, I = 3.64 × 10−22 m4, c = 1 × 10−18 kg/ms and m = 4.08 × 10−7 kg/m. For the free cantilever, the simulation is shown in Figure 4a. In this figure, a difference in resonance

• cantilever that can be fitted best to these frequencies. For a cantilever in contact with the sample, the simulation is shown for three cantilevers with a contact stiffness of 10 N/m and different lengths of L = 300, 400 and 500 µm (Figure 4b). The behavior of the resonance frequencies is similar to that of

• cantilever with L = 400 µm is used and its contact stiffness is changed, it can be seen how the resonance frequencies increase with increasing contact stiffness. Three simulations are shown for contact stiffness values of = 1, 10 and 100 N/m (Figure 4c). The simulation results offer enough support for an

Multilayer capsules made of weak polyelectrolytes: a review on the preparation, functionalization and applications in drug delivery

• Varsha Sharma and
• Anandhakumar Sundaramurthy

Beilstein J. Nanotechnol. 2020, 11, 508–532, doi:10.3762/bjnano.11.41

• al. by using a combination of theory, simulation and experiments on the arbitrary sequence of charges [41]. The results indicated that an increase in charge fraction and blockiness generally leads to an increase in the two-phase region of the phase diagram, thereby showing enhanced phase separation

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

• three-dimensional simulation of electromagnetic field propagation through a selected sample (thickness 7 nm, annealed at 550 °C for 15 min) was performed using the FDTD method [14], implemented in the OmniSim package, produced by Photon Design, UK. Positions and sizes of the silver nanoparticles

• pulse was set to rectangular. The pulse duration was set to 20 fs and the overall simulation time to 100 fs. This was enough to observe plasmonic decay. The field was calculated in a plane located 10 nm above the substrate. For calculations of the absorbance, the pulse shape was set to sinusoidal. The

• may be reflected in the UV–vis absorption spectrum. However, in the case of the tested samples, no changes in the UV–vis spectrum associated with the electronic structure were observed. FDTD simulation results In Figure 13 the calculated intensity distribution (Figure 13a) and its amplitude as a

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

• second case, we performed a numerical simulation for a dynamic AFM experiment that operates in the attractive tip–sample interaction regime. For this we have integrated the equation of motion of a spring–mass–dashpot model (Equation 21), customarily used to model dynamic AFM [45], where meff is the

• effective mass of the cantilever, f0 its natural frequency, k its stiffness and Q its quality factor: Fexcitation is the sinusoidal driving force and the tip–sample interaction force, Finteraction, is based on the Hamaker equation [42]. The simulation parameters are provided in Table 1. In the power

• spectrum of the cantilever response (Figure 6), one can observe that the an values decrease rather rapidly, such that only the first peak contributes significantly. Therefore, the frequency representation of the tunnelling current obtained for the numerical simulation is very close to the representation

DFT calculations of the structure and stability of copper clusters on MoS₂

• Cara-Lena Nies and
• Michael Nolan

Beilstein J. Nanotechnol. 2020, 11, 391–406, doi:10.3762/bjnano.11.30

• out with density functional theory (DFT) using the Vienna ab initio simulation package (VASP) version 5.4 [34]. It uses 3D periodic boundary conditions and the spin-polarized generalized gradient approximation (GGA) using the Perdew–Burke–Ernzerhof (PBE) approximation to the exchange–correlation

• simulation environment (ASE) package [38]. The atomic charges were computed from the Bader charge partitioning scheme [39][40]. To understand the binding of Cu to the MoS2 monolayer, three different energies were computed. 1. Binding energy per Cu atom: Etotal is the total energy of the relaxed Cun (n = 1–4