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

A carrier velocity model for electrical detection of gas molecules

• Ali Hosseingholi Pourasl,
• Sharifah Hafizah Syed Ariffin,
• Mohammad Taghi Ahmadi,
• Razali Ismail and
• Niayesh Gharaei

Beilstein J. Nanotechnol. 2019, 10, 644–653, doi:10.3762/bjnano.10.64

• versa. All these phenomena lead to the variation of the velocity of the electrons and change the current–voltage properties of the sensor. These effects are important factors that can be used as sensing parameters in the sensor modelling. In this paper, the fundamentals and working principles of gas

• armchair graphene nanoribbon based field effect transistor (AGNR-FET) is used as the sensor platform. Modelling and Formalism In this study, AGNR as a 1D carbon material that contains a pair of atoms in the unit cell is incorporated with the assumption that for each carbon atom there is only one orbital

• consider the B atom) of the nth unit cell of graphene is assumed, as shown in Figure 1. Here, the adsorption of each gas molecule on a single carbon atom is assumed (i.e., single contact). In the modelling of the energy band structure of AGNRs considering the molecular adsorption effect, the tight-binding

Review of time-resolved non-contact electrostatic force microscopy techniques with applications to ionic transport measurements

• Aaron Mascaro,
• Yoichi Miyahara,
• Tyler Enright,
• Omur E. Dagdeviren and
• Peter Grütter

Beilstein J. Nanotechnol. 2019, 10, 617–633, doi:10.3762/bjnano.10.62

• demonstrate the sub-cycle time resolution of this technique, Dwyer et al. used the Magnus expansion in order to solve the system of linear differential equations describing the cantilever motion [23]. Modelling the photocapacitance as a single exponential with a risetime of τ, resulted in two expressions

Choosing a substrate for the ion irradiation of two-dimensional materials

• Egor A. Kolesov

Beilstein J. Nanotechnol. 2019, 10, 531–539, doi:10.3762/bjnano.10.54

• convenient way to choose the irradiation conditions necessary to obtain certain parameters of irradiated materials during nanoelectronic device engineering. Modelling The calculations were performed using a binary collision Monte Carlo approach implemented in TRIM code [35]. TRIM code uses a quantum

• direct modelling of defect formation in the freestanding 2D material [15]. However, the statistical Monte Carlo approach is very useful when it comes to substrate-related effects [3][4][7][16]. It allows one to determine number and energy of sputtered substrate atoms or substrate recoils reaching the 2D

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

• modelling analysis of the optical performance of the proposed solar cell architecture was also carried out. Results showed that nanowires act as resonators, amplifying interference resonances and exciting additional wave-guided modes. The optimisation of the array geometrical dimensions highlighted a strong

• illumination conditions, by exciting resonances inside the absorber layer. However, passivation of nanowires is critical to further improve the efficiency of such devices. Keywords: heterojunction; nanowires; optical modelling; photovoltaics; silicon; Introduction The implementation of effective and low-cost

• %, ensuring the feasibility of our proposed device architecture. In the second part, a geometrical study of the nanowire array is carried out, using rigorous optical modelling. An ultra-thin c-Si absorber is employed, to focus the analysis on the effect of nanowires on the propagation of light inside the

Relation between thickness, crystallite size and magnetoresistance of nanostructured La_1−xSr_xMn_yO_3±δ films for magnetic field sensors

• Rasuole Lukose,
• Valentina Plausinaitiene,
• Milita Vagner,
• Nerija Zurauskiene,
• Skirmantas Kersulis,
• Virgaudas Kubilius,
• Karolis Motiejuitis,
• Birute Knasiene,
• Voitech Stankevic,
• Zita Saltyte,
• Martynas Skapas,
• Algirdas Selskis and
• Evaldas Naujalis

Beilstein J. Nanotechnol. 2019, 10, 256–261, doi:10.3762/bjnano.10.24

• angles indicates the reduction of the a and c lattice parameters. The LeBail modelling of the XRD patterns showed the linear dependence of lattice parameters on the film thickness (Figure 2f). Additionally, the reduction of (n0n) peak intensities was observed for nanostructured LSMO films with a decrease

New micro/mesoporous nanocomposite material from low-cost sources for the efficient removal of aromatic and pathogenic pollutants from water

• Emmanuel I. Unuabonah,
• Robert Nöske,
• Jens Weber,
• Christina Günter and
• Andreas Taubert

Beilstein J. Nanotechnol. 2019, 10, 119–131, doi:10.3762/bjnano.10.11

• (PSDM) and constant pattern homogeneous surface diffusion model (CPHSDM) modelling using AdDesignS software. Supporting Information The Supporting Information contains additional information on the specific surface area analysis using the quenched solid density functional theory, the raw data for

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

• demonstrates the need for better modelling of the SE emission profile, as also carried out by Fowlkes et al. [77] and Smith et al. [78] to enable the prediction of 3D deposit geometry and growth rate as a function of the patterning parameters. The high resolution of the technique has been utilised in the

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

• samples were used in an aqueous medium. The alkyl linker being hydrophobic while PEG linkers are hydrophilic strongly suggests also modelling the interaction between the functionalized nanotubes and the water molecules. The corresponding results are reported in the next paragraph. Determining the role of

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

• or micro-hydrodynamic pressure build-up as these experiments were performed under dry sliding. Understanding and exploiting this size effect phenomenon therefore will be the focus of future research. These investigations will mainly involve a detailed modelling of the contact mechanics for each

• . 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

• scale-like surface textures needs to be tested in the future. Such effects were reported for a variety of biological systems [55][56] and polymeric [21][22] as well as metallic [24] surface morphologies inspired by snake skin. Modelling efforts revealed that anisotropy is a function of the counter

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

• important in addition to the effective spring constant and effective mass which are already indicated by Equation 2 and Equation 3. In the next section, the modelling approach will be introduced. Then, the derivation of effective properties based on that model as well as the resulting expressions will be

• represented by an effective harmonic oscillator with effective properties as outlined in [14]. Consequently, that requires the derivation of expressions for effective spring constant, resonance frequency and quality factor and a discussion about the oscillation amplitude of the co-resonant system. Modelling

• Approach The derivation of analytical expressions for the effective properties of the co-resonant system will be based on a modelling approach which has been discussed extensively in [13] and [14] and will therefore only briefly be outlined here. As mentioned above, the co-resonant cantilever system can be

Surface energy of nanoparticles – influence of particle size and structure

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

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

• that, except for the hydrogen atom, exact solutions of this equation do not exist. Therefore, a large number of methods for numerical solutions have been developed. Most successful are calculations based on density functional theory (DFT). This kind of modelling has some restrictions, i.e., the

Nanoconjugates of a calixresorcinarene derivative with methoxy poly(ethylene glycol) fragments for drug encapsulation

• Alina M. Ermakova,
• Julia E. Morozova,
• Yana V. Shalaeva,
• Victor V. Syakaev,
• Aidar T. Gubaidullin,
• Alexandra D. Voloshina,
• Vladimir V. Zobov,
• Irek R. Nizameev,
• Olga B. Bazanova,
• Igor S. Antipin and
• Alexander I. Konovalov

Beilstein J. Nanotechnol. 2018, 9, 2057–2070, doi:10.3762/bjnano.9.195

• invariant asymptotics and is about 82301 Å3. The theoretic volume of macrocycle 3 (with a maximum of 12 oxyethylene groups in the mPEG chains) is about 5556.2 and 5298.0 Å3 calculated by two methods [29][30] using the Molecular Modelling Pro software. Therefore, 14–15 molecules of macrocycle 3 can

Sulfur-, nitrogen- and platinum-doped titania thin films with high catalytic efficiency under visible-light illumination

• Boštjan Žener,
• Lev Matoh,
• Giorgio Carraro,
• Bojan Miljević and
• Romana Cerc Korošec

Beilstein J. Nanotechnol. 2018, 9, 1629–1640, doi:10.3762/bjnano.9.155

• Faculty of Chemistry and Chemical Technology for help with computer modelling.

Interaction-tailored organization of large-area colloidal assemblies

• Silvia Rizzato,
• Elisabetta Primiceri,
• Anna Grazia Monteduro,
• Adriano Colombelli,
• Angelo Leo,
• Maria Grazia Manera,
• Roberto Rella and
• Giuseppe Maruccio

Beilstein J. Nanotechnol. 2018, 9, 1582–1593, doi:10.3762/bjnano.9.150

• modelling. A simple 3D model based on finite element analysis was implemented in Comsol Multiphysics software in order to investigate the optical response of single and ordered arrays of different gold nanostructures under the excitation of a uniform p-polarized electromagnetic field. The magnetic

Cathodoluminescence as a probe of the optical properties of resonant apertures in a metallic film

• Kalpana Singh,
• Evgeniy Panchenko,
• Babak Nasr,
• Amelia Liu,
• Lukas Wesemann,
• Timothy J. Davis and
• Ann Roberts

Beilstein J. Nanotechnol. 2018, 9, 1491–1500, doi:10.3762/bjnano.9.140

• slot, but the relative phase between the modes differs between the excitations in each aperture. Insight into our results is obtained through modelling the radiation emitted by a point dipole in close proximity to the air–gold surface using the finite element method. Experimental A gold film of

• on a glass substrate and using CL we have shown that various modes of the system can be excited. Modelling results show that these resonances may be accompanied by transmission through the aperture, suggesting that cavity resonances of the apertures are being excited. There are however, spectral

Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

• María Francisca Matus,
• Martín Ludueña,
• Cristian Vilos,
• Iván Palomo and
• Marcelo M. Mariscal

Beilstein J. Nanotechnol. 2018, 9, 1328–1338, doi:10.3762/bjnano.9.126

• , computational modelling provides useful approaches to help elucidate the behavior at the atomic level of various nanosystems, predict their drug affinity, and at the same time, reduce the number of preliminary experimental tests (or to be used as a complementary approach to experimental work). The structural

The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations

• Olga E. Glukhova and
• Dmitriy S. Shmygin

Beilstein J. Nanotechnol. 2018, 9, 1254–1262, doi:10.3762/bjnano.9.117

• investigated single-layer composite films and the results of modelling. Data of investigated two-layer composite films and the results of modeling. Acknowledgements The research described in this paper was supported by the grant of the Russian Science Foundation #15-29-01025 and by the Russian Presidential

High-contrast and reversible scattering switching via hybrid metal-dielectric metasurfaces

• Jonathan Ward,
• Khosro Zangeneh Kamali,
• Lei Xu,
• Guoquan Zhang,
• Andrey E. Miroshnichenko and
• Mohsen Rahmani

Beilstein J. Nanotechnol. 2018, 9, 460–467, doi:10.3762/bjnano.9.44

• important step towards tunable flat optics. Methods Here, we study the transmission properties of the nanostructures using rigorous coupled-wave analysis (RCWA) method [49][50] which has been widely used for modelling periodic optical structures due to its fast converging and accurate far-field calculations