An implementation of spin–orbit coupling for band structure calculations with Gaussian basis sets: Two-dimensional topological crystals of Sb and Bi

• Sahar Pakdel,
• Mahdi Pourfath and
• J. J. Palacios

Beilstein J. Nanotechnol. 2018, 9, 1015–1023, doi:10.3762/bjnano.9.94

• , however, are usually restricted to the description of valence electrons, implicitly by assuming a minimal basis set of spd orbitals. The SOC is included by adding the matrix elements of the operator where λ is taken as an atomic parameter [8]. Although the simplicity of TB modeling is appealing, this

Dynamics and fragmentation mechanism of (C₅H₄CH₃)Pt(CH₃)₃ on SiO₂ surfaces

• Kaliappan Muthukumar,
• Harald O. Jeschke and
• Roser Valentí

Beilstein J. Nanotechnol. 2018, 9, 711–720, doi:10.3762/bjnano.9.66

• the equations of motion. For these simulations, we have used a reduced (2 × 2 × 2) SiO2 supercell in order to reduce the computational time. For reaction modeling studies, all species (transition states (TS) and intermediates (INT)) in the proposed reaction paths given below in Scheme 1 were traced at

• , it can be speculated that a design of suitable precursors for electron beam induced deposition might be more efficient than the use of traditional ALD precursors. With our reaction modeling studies, possible pathways by which the precursor molecule can fragment on SiO2 surfaces were also explored

Facile phase transfer of gold nanorods and nanospheres stabilized with block copolymers

• Yaroslav I. Derikov,
• Georgiy A. Shandryuk,
• Raisa V. Talroze,
• Alexander A. Ezhov and
• Yaroslav V. Kudryavtsev

Beilstein J. Nanotechnol. 2018, 9, 616–627, doi:10.3762/bjnano.9.58

• , while PS blocks form coronas preventing nanorod aggregation. Modeling the extinction spectra of Au nanorods Two bands in the optical absorbance spectra (Figure 1b) of the Au nanorods are attributed to the transverse (TE) and longitudinal (TM) plasmon modes, respectively [40]. The position of the former

Lyapunov estimation for high-speed demodulation in multifrequency atomic force microscopy

• David M. Harcombe,
• Michael G. Ruppert,
• Michael R. P. Ragazzon and
• Andrew J. Fleming

Beilstein J. Nanotechnol. 2018, 9, 490–498, doi:10.3762/bjnano.9.47

• harmonic imaging with amplitude and phase on both a stiff and compliant sample. Lyapunov Filter System modeling A single-frequency cantilever deflection signal is modeled as a sine wave with carrier frequency fc, time-varying amplitude A(t) and phase (t) of the form For readability, explicit dependencies

Optimal fractal tree-like microchannel networks with slip for laminar-flow-modified Murray’s law

• Dalei Jing,
• Shiyu Song,
• Yunlu Pan and
• Xiaoming Wang

Beilstein J. Nanotechnol. 2018, 9, 482–489, doi:10.3762/bjnano.9.46

• studied. Modeling Generation of fractal tree-like microchannel networks For different applications of a fractal tree-like branched network, a typical structure similar to that shown in Figure 2 has been widely used [6][7][8][9][10][11][12][13][14][15][16][17][18]. In the present work, a similar structure

• -like branched network generated in this manner is a symmetric and self-similar network. Theoretical model In this section, the pressure-driven flow in the fractal tree-like microchannel network generated in the last section will be modeled. Before the modeling, the following assumptions are made. (1

Growth model and structure evolution of Ag layers deposited on Ge films

• Arkadiusz Ciesielski,
• Lukasz Skowronski,
• Ewa Górecka,
• Jakub Kierdaszuk and
• Tomasz Szoplik

Beilstein J. Nanotechnol. 2018, 9, 66–76, doi:10.3762/bjnano.9.9

• the grain boundary voids, thus increasing the effective density (Figure 2, right). It is also worth noting, that in the case of modeling results of XRR measurements performed 3 days after the deposition (Figure 3a,c,e,g), it was necessary to consider a separate Ge interlayer between SiO2 substrate and

• very large grains (see Figure 2c), which taken into account the increase of the surface roughness of that sample to over 4 nm, which is similar to the value extracted from the XRR model. More information about XRR modeling can be found in [32] and references therein. The wide-angle X-ray diffraction

Study of the vertically aligned in-plane switching liquid crystal mode in microscale periodic electric fields

• Artur R. Geivandov,
• Mikhail I. Barnik,
• Irina V. Kasyanova and
• Serguei P. Palto

Beilstein J. Nanotechnol. 2018, 9, 11–19, doi:10.3762/bjnano.9.2

• studied various geometries using our modeling software and report the results for E7 LC material in the next section. In the polarized-light microscopy photos of VA-IPS cells in Figure 5 thin black stripes in the middle between the electrodes are clearly seen [9]. In Figure 5a the black stripes are quite

• faint compared to the black chromium electrodes, while in Figure 5b with a larger gap between the electrodes they are around 1 μm in width. Numerical modeling of the VA-IPS mode The simulations are done using LCD TDK software developed by one of the authors (S. P. Palto). The software is based on

• used for modeling. Experimental LC cell geometry. Experimentally measured electrooptical response for (a) E7 and (b) ZLI 1957/5 LC cells with chromium electrodes: w/g = 0.5 (p = 6 μm), d ≈ 3.5 μm; the driving voltage waveform is shown in the bottom graphs. The response curves show the transmittance

Material discrimination and mixture ratio estimation in nanocomposites via harmonic atomic force microscopy

• Weijie Zhang,
• Yuhang Chen,
• Xicheng Xia and
• Jiaru Chu

Beilstein J. Nanotechnol. 2017, 8, 2771–2780, doi:10.3762/bjnano.8.276

• utilization of reference materials may reduce the difficulty in mathematical modeling. However, this subject requires further numerical and experimental studies and is beyond the scope of current work. Effect of laser spot position In most AFM instruments, the cantilever deflection is measured by the optical

Inelastic electron tunneling spectroscopy of difurylethene-based photochromic single-molecule junctions

• Youngsang Kim,
• Safa G. Bahoosh,
• Dmytro Sysoiev,
• Thomas Huhn,
• Fabian Pauly and
• Elke Scheer

Beilstein J. Nanotechnol. 2017, 8, 2606–2614, doi:10.3762/bjnano.8.261

• contributions in the early phase of this project. We are also indebted to the members of the SFB discussion group on molecular electronics for stimulating discussions and insightful remarks on the manuscript. An important part of the numerical modeling was carried out on the computational resources of the bwHPC

Refractive index sensing and surface-enhanced Raman spectroscopy using silver–gold layered bimetallic plasmonic crystals

• Somi Kang,
• Sean E. Lehman,
• Matthew V. Schulmerich,
• An-Phong Le,
• Tae-woo Lee,
• Stephen K. Gray,
• Rohit Bhargava and
• Ralph G. Nuzzo

Beilstein J. Nanotechnol. 2017, 8, 2492–2503, doi:10.3762/bjnano.8.249

• theoretical modeling. Finite-difference time-domain modeling FDTD calculations provide theoretical understanding of how the electromagnetic field interacts with the PC [51][52][53]. The transmission spectra of the periodic nanohole arrays in each of the PCs have multiple optical responses, such as localized

• -sized features of the metallic structures. The appropriate optical constants for each material and the geometrical model of the periodic nanohole array are crucial for FDTD modeling because all of the plasmonic modes are highly sensitive to the structural details and dielectric properties of the

• from theoretical modeling. This work demonstrates the feasibility of Ag/Au bimetallic PCs for analytical applications, further establishing that bimetallic systems markedly surpass the quantitative performance of monometallic systems reported previously. With FDTD calculations, the nature of the

Numerical investigation of the tribological performance of micro-dimple textured surfaces under hydrodynamic lubrication

• Kangmei Li,
• Dalei Jing,
• Jun Hu,
• Xiaohong Ding and
• Zhenqiang Yao

Beilstein J. Nanotechnol. 2017, 8, 2324–2338, doi:10.3762/bjnano.8.232

• texturing is investigated and the optimum combination of texture density and aspect ratio for a given Reynolds number is discussed. Modeling Geometrical modeling In this study, the lubricant is filled between the upper flat surface and the lower surface in each compartment of the micro-dimple array. Because

• is the characteristic length of a micro-dimple unit, h0 is the thickness of lubricant film, which is identical to the gap between the friction pairs, h is the depth of the micro-dimple and d is the diameter of dimple. Mathematical modeling Governing equations In order to solve the hydrodynamic

• conservation. For the purpose of facilitating modeling and analysis, the following assumptions were made: 1) The body force is considered negligible (e.g., gravity or magnetic force); 2) No slip of lubricant is supposed to occur on the boundary, which means the velocity of lubricant close to the friction pair

The interplay between spin densities and magnetic superexchange interactions: case studies of mono- and trinuclear bis(oxamato)-type complexes

• Azar Aliabadi,
• Bernd Büchner,
• Vladislav Kataev and
• Tobias Rüffer

Beilstein J. Nanotechnol. 2017, 8, 2245–2256, doi:10.3762/bjnano.8.224

• have been determined by the modeling of the spectra. For the modeling, the Hamiltonian in Equation 1 was adopted and the following assumptions have been made [43][45]: The respective tensor axes of g, ACu and AN are shown in Figure 4. Furthermore, pulse Davies electron nuclear double resonance (ENDOR

Au₅₅, a stable glassy cluster: results of ab initio calculations

• Dieter Vollath,
• David Holec and
• Franz Dieter Fischer

Beilstein J. Nanotechnol. 2017, 8, 2221–2229, doi:10.3762/bjnano.8.222

• means of molecular dynamics or ab initio modeling. These studies resulted in puzzling and often contradictory conclusions regarding the nanoparticle structure: crystalline vs non-crystalline, icosahedral vs cuboctahedral or even unspecific shapes. Doye and Wales [16] described their resulting Au55

Velocity dependence of sliding friction on a crystalline surface

• Christian Apostoli,
• Giovanni Giusti,
• Jacopo Ciccoianni,
• Gabriele Riva,
• Rosario Capozza,
• Rosalie Laure Woulaché,
• Andrea Vanossi,
• Emanuele Panizon and
• Nicola Manini

Beilstein J. Nanotechnol. 2017, 8, 2186–2199, doi:10.3762/bjnano.8.218

• of the atomic force microscope (AFM) and its friction force microscope (FFM) variant [6][7][8], as well as the extensive usage of atomistic molecular dynamics (MD) simulations and modeling made possible by the vastly increased computing power availability [9][10][11][12][13][14][15][16]. Despite this

• ; (iv) adopt, rather than a harmonic crystal, a realistic force field modeling a specific substrate, with the target of predicting the frictional dynamic features of a specific interface as was done, e.g., in [49][65]; (v) energy dissipation implemented through suitably remote boundary-atom thermostats

Evaluating the toxicity of TiO₂-based nanoparticles to Chinese hamster ovary cells and Escherichia coli: a complementary experimental and computational approach

• Alicja Mikolajczyk,
• Natalia Sizochenko,
• Ewa Mulkiewicz,
• Anna Malankowska,
• Michal Nischk,
• Przemyslaw Jurczak,
• Seishiro Hirano,
• Grzegorz Nowaczyk,
• Adriana Zaleska-Medynska,
• Jerzy Leszczynski,
• Agnieszka Gajewicz and
• Tomasz Puzyn

Beilstein J. Nanotechnol. 2017, 8, 2171–2180, doi:10.3762/bjnano.8.216

• that can lead to non-apoptotic cell death [6]. Li et al. [4] demonstrated that bacterial activity of hybrid Ag-TiO2 materials based on Degussa P25 TiO2 NPs is related to the enhanced ROS generation and release of Ag+ ions. Quantitative structure–activity relationship modeling of cytotoxicity The data

• (Figure 4). The RMSE values for both randomized training and bagging sets were higher than 50. Bearing in mind the nature of modeling nonlinear relationships, one should remember that the contribution of each descriptor to the studied biological activity cannot be individually interpreted, unlike in

• linear modeling. On the other hand, as we set a polynomial kernel for nano-QSAR modeling, it became possible to investigate set of polynomials separately. For this purpose, separate equations were obtained directly from the experimental data. As summarized in Table 4 and Figure 5, linear modeling failed

High-stress study of bioinspired multifunctional PEDOT:PSS/nanoclay nanocomposites using AFM, SEM and numerical simulation

• Alfredo J. Diaz,
• Hanaul Noh,
• Tobias Meier and
• Santiago D. Solares

Beilstein J. Nanotechnol. 2017, 8, 2069–2082, doi:10.3762/bjnano.8.207

• increases and decreases in conductivity can occur for the Laponite RD composites. We offer a possible mechanism to explain the changes in conductivity by modeling the coating as a 1-dimensional multibarrier potential for electron transport, and show that conductivity can change when the separation between

Collembola cuticles and the three-phase line tension

• Håkon Gundersen,
• Hans Petter Leinaas and
• Christian Thaulow

Beilstein J. Nanotechnol. 2017, 8, 1714–1722, doi:10.3762/bjnano.8.172

• explain the observed contact angles. The wetted area fraction can be demonstrated by experimental methods, as shown here, as well as through mathematical modeling of the energy needed to transition from composite wetting to non-composite wetting [4]. This yields a wetted area that is determined by the

Effect of the fluorination technique on the surface-fluorination patterning of double-walled carbon nanotubes

• Lyubov G. Bulusheva,
• Yuliya V. Fedoseeva,
• Emmanuel Flahaut,
• Jérémy Rio,
• Christopher P. Ewels,
• Victor O. Koroteev,
• Gregory Van Lier,
• Denis V. Vyalikh and
• Alexander V. Okotrub

Beilstein J. Nanotechnol. 2017, 8, 1688–1698, doi:10.3762/bjnano.8.169

• possibility of different patterning of carbon surfaces through choosing the fluorination method. Keywords: double-walled carbon nanotubes; fluorination; NEXAFS; quantum-chemical modeling; Introduction Even after surface chemical functionalization, due to their inner shell double-walled carbon nanotubes

• C106H28 composition, where hydrogen atoms saturated dangling bonds of boundary carbon atoms. Central part of the convex segment surface was decorated with fluorine atoms for modeling possible addition patterns in DWCNTs. Positions of carbon and hydrogen atoms at the segment edges were frozen during

Surface functionalization of 3D-printed plastics via initiated chemical vapor deposition

• Christine Cheng and
• Malancha Gupta

Beilstein J. Nanotechnol. 2017, 8, 1629–1636, doi:10.3762/bjnano.8.162

• methods of 3DP are most common. Fused deposition modeling (FDM) involves heating a feed filament past the melting point of the material and extruding it onto a platform, which moves progressively downwards as layers are printed [8][9]. Inkjet printing deposits droplets of ink onto a platform, with ink

Oxidative stabilization of polyacrylonitrile nanofibers and carbon nanofibers containing graphene oxide (GO): a spectroscopic and electrochemical study

• İlknur Gergin,
• Ezgi Ismar and
• A. Sezai Sarac

Beilstein J. Nanotechnol. 2017, 8, 1616–1628, doi:10.3762/bjnano.8.161

• around 10−3. The result shows two different models. Rs(QelRct) circuit modeling was compatible with Ox.PAN, while a Rs(Qel(RctCdl)) circuit modelling was chosen for Ox.PAN/GO(1) and Ox.PAN/GO(2). Rs corresponds to the solution resistance, Rct corrresponds to the charge-transfer resistance of electrode

High-speed dynamic-mode atomic force microscopy imaging of polymers: an adaptive multiloop-mode approach

• Juan Ren and
• Qingze Zou

Beilstein J. Nanotechnol. 2017, 8, 1563–1570, doi:10.3762/bjnano.8.158

• control input is obtained by implementing the following high-order modeling-free difference-inversion-based iterative-control (HOMDIIC) algorithm [1][17] online, where “jω” denotes the Fourier transform of the corresponding signal, and Uff+fb,k(·) and Zk(·) are the total control input (feedback

Fixation mechanisms of nanoparticles on substrates by electron beam irradiation

• Daichi Morioka,
• Tomohiro Nose,
• Taiki Chikuta,
• Kazutaka Mitsuishi and
• Masayuki Shimojo

Beilstein J. Nanotechnol. 2017, 8, 1523–1529, doi:10.3762/bjnano.8.153

• point and the point which the scattered electron arrives at the substrate surface, and σ is the standard deviation of r), as a function of the accelerating voltage, i.e., the initial electron energy, for two substrates calculated by MC modeling. This result also supports the conclusion that the widening

• : The average energy loss at each scattering event, which is called stopping power, is where J is the mean ionization potential given by J = 9.76Z + 58.5Z−0.19, and S is the product of ρ and s. We have developed a software written in C# language with reference to the Monte Carlo simulation modeling for

• on the Si substrate at an accelerating voltage of 2 kV, a probe current of 3 × 10−11 A and a scan speed of 0.7 μm/s. Distribution of points at which electrons arrive at the substrate surface due to scattering in the Au particle calculated by Monte Carlo modeling. The particle sizes are (a) 100 nm and

The effect of the electrical double layer on hydrodynamic lubrication: a non-monotonic trend with increasing zeta potential

• Dalei Jing,
• Yunlu Pan and
• Xiaoming Wang

Beilstein J. Nanotechnol. 2017, 8, 1515–1522, doi:10.3762/bjnano.8.152

• by the EDL, which is dominated by the non-monotonic electrical field strength and non-monotonic electrical body force on the lubricant. The subject of the paper is the theoretical modeling and the corresponding analysis. Keywords: electrical double layer; electroviscous effect; hydrodynamic

• mechanisms of these issues are analyzed. Theoretical Modeling To analyze the effect of the EDL on the hydrodynamic lubrication, a hydrodynamic lubrication model in a 1D slider bearing with the effect of the EDL is considered. The physical model is shown in Figure 1. For the physical model in Figure 1, when

• the lubricant comes in contact with the slider bearing, two separate EDLs form near the upper solid–lubricant interface and the lower solid–lubricant interface. The following assumptions are made to carry out the modeling. Both of these two bearing surface–lubricant interfaces are negatively charged

A nanocomplex of C₆₀ fullerene with cisplatin: design, characterization and toxicity

• Svitlana Prylutska,
• Svitlana Politenkova,
• Kateryna Afanasieva,
• Volodymyr Korolovych,
• Kateryna Bogutska,
• Andriy Sivolob,
• Larysa Skivka,
• Maxim Evstigneev,
• Viktor Kostjukov,
• Yuriy Prylutskyy and
• Uwe Ritter

Beilstein J. Nanotechnol. 2017, 8, 1494–1501, doi:10.3762/bjnano.8.149

• . 3.4 Å. Geometry optimization of the C60+Cis nanocomplex was accomplished by means of molecular mechanics in X-PLOR. The modeling of the aqueous environment was carried out by water molecules in the form of TIP3P placed in a cubic box with a side length of 35 Å (1423 molecules). DLS study Measurement

A review of demodulation techniques for amplitude-modulation atomic force microscopy

• Michael G. Ruppert,
• David M. Harcombe,
• Michael R. P. Ragazzon,
• S. O. Reza Moheimani and
• Andrew J. Fleming

Beilstein J. Nanotechnol. 2017, 8, 1407–1426, doi:10.3762/bjnano.8.142

• filter [58] can generally be considered as a recursive algorithm that makes the best possible trade-off between modeled and measured information to estimate unknown variables of a process. Specifically, if the modeling error and the noise in the measurement can be considered to have a Gaussian

• -invariant (LTI) state-space model of the signal described by Equation 2 can be obtained by choosing and as the state variables and as the output to yield However, due to the sparse nature of the resulting dynamic matrix A, especially when modeling higher resonance frequencies, this model is generally ill