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

Nanoparticle delivery to metastatic breast cancer cells by nanoengineered mesenchymal stem cells

• Liga Saulite,
• Karlis Pleiko,
• Ineta Popena,
• Dominyka Dapkute,
• Ricardas Rotomskis and
• Una Riekstina

Beilstein J. Nanotechnol. 2018, 9, 321–332, doi:10.3762/bjnano.9.32

• nanoparticle transfer between stromal and cancer cells in close spatial proximity. QDs are semiconductor nanocrystals with improved light emission, signal brightness, and resistance to photobleaching, thus making them a suitable imaging agent for the modelling of nanoparticle transfer [22]. The aim of the

Review: Electrostatically actuated nanobeam-based nanoelectromechanical switches – materials solutions and operational conditions

• Liga Jasulaneca,
• Jelena Kosmaca,
• Raimonds Meija,
• Jana Andzane and
• Donats Erts

Beilstein J. Nanotechnol. 2018, 9, 271–300, doi:10.3762/bjnano.9.29

• switches is mostly focused on developing experimental approaches for device prototype fabrication and testing in laboratory environment and theoretical modelling based on continuum mechanics and molecular dynamics, allowing simulations to be performed on the processes occurring in NEM switching devices and

Humidity-dependent wound sealing in succulent leaves of Delosperma cooperi – An adaptation to seasonal drought stress

• Olga Speck,
• Mark Schlechtendahl,
• Florian Borm,
• Tim Kampowski and
• Thomas Speck

Beilstein J. Nanotechnol. 2018, 9, 175–186, doi:10.3762/bjnano.9.20

• modelling by Konrad et al. [7] supports the idea that the new stress and strain distribution additionally increases leaf bending and improves the sealing of the incision. Leaf movement continues until a new equilibrium between the internal compressive and tensile stresses has been established. In the case

• equilibrium between the internal compressive and tensile stresses has been established [2][7]. The dimensions and mechanical properties measured or calculated for the five different tissue types found in D. cooperi leaves also corroborate the results of modelling the existence of such a supporting

Electrical properties of a liquid crystal dispersed in an electrospun cellulose acetate network

• Doina Manaila Maximean,
• Octavian Danila,
• Pedro L. Almeida and
• Constantin Paul Ganea

Beilstein J. Nanotechnol. 2018, 9, 155–163, doi:10.3762/bjnano.9.18

• impedance shift to higher frequencies (Figure 8). The Cole–Cole [32] diagrams, Z″ = f(Z′), are presented in Figure 9. The semicircular shapes of the diagrams allow for modelling the raw data with a theoretical three-element electric circuit model, consisting of a series resistance, a parallel resistance and

Combined scanning probe electronic and thermal characterization of an indium arsenide nanowire

• Tino Wagner,
• Fabian Menges,
• Heike Riel,
• Bernd Gotsmann and
• Andreas Stemmer

Beilstein J. Nanotechnol. 2018, 9, 129–136, doi:10.3762/bjnano.9.15

• -thermal effects on nanoscale devices is not matched with an in-depth understanding of the relevant effects and material properties. Not all parameters needed for faithful device modelling are readily available, in particular since many of these are size-dependent quantities. Hence, there is an increasing

Atomic layer deposition and properties of ZrO₂/Fe₂O₃ thin films

• Kristjan Kalam,
• Helina Seemen,
• Peeter Ritslaid,
• Mihkel Rähn,
• Aile Tamm,
• Kaupo Kukli,
• Aarne Kasikov,
• Joosep Link,
• Raivo Stern,
• Salvador Dueñas,
• Helena Castán and
• Héctor García

Beilstein J. Nanotechnol. 2018, 9, 119–128, doi:10.3762/bjnano.9.14

• modelling of samples in the range of 300–1000 nm. An X-ray fluorescence (XRF) spectrometer (Rigaku, ZSX 400) with the software program ZSX (version 5.55) was used to evaluate the elemental composition of the films. The surface morphology of the films and a cross-section of an ALD coated stack were evaluated

Design of photonic microcavities in hexagonal boron nitride

• Sejeong Kim,
• Milos Toth and
• Igor Aharonovich

Beilstein J. Nanotechnol. 2018, 9, 102–108, doi:10.3762/bjnano.9.12

• shown in Figure 1d, the Q-factor of the mode starts to saturate at H ≈ 12 because the Q-factor is limited not only by the in-plane component, but also by radiation loss. Considering both the Q-factor and scaling of the simulation time with domain size, we fixed H at 12 for subsequent modelling

• -standing structure is preferred, as in the case of the 2D photonic crystals presented earlier. We also consider the absorption losses in the cavity. Figure 4a shows the effect of the absorption by the cavity material. Many FDTD modelling studies of semiconductor photonic crystals include only the real part