First principles modeling of pure black phosphorus devices under pressure

• Ximing Rong,
• Zhizhou Yu,
• Zewen Wu,
• Junjun Li,
• Bin Wang and
• Yin Wang

Beilstein J. Nanotechnol. 2019, 10, 1943–1951, doi:10.3762/bjnano.10.190

• introduce the first principles modeling methods. In section “Results and Discussion”, we present the numerical results and physical analysis of the BP devices including pressure-dependent mechanical and electric properties, quantum transport and band alignment. In addition, the conductance of the BP devices

• BP device, A and B can be obtained from Equation (Equation 2). The evaluated GWKB for pure zigzag and armchair BP devices are also shown in Figure 4a and Figure 4b, respectively, by the open symbols to examine the accuracy of WKB modeling. Obviously, GWKB is quantitatively accordant with G from the

Growth dynamics and light scattering of gold nanoparticles in situ synthesized at high concentration in thin polymer films

• Corentin Guyot,
• Philippe Vandestrick,
• Ingrid Marenne,
• Olivier Deparis and
• Michel Voué

Beilstein J. Nanotechnol. 2019, 10, 1768–1777, doi:10.3762/bjnano.10.172

• thickness of the roughness layer and the AFM roughness of thin films, although quantitative modeling is far more complex and requires, i.a., the correlation length of the surface to be taken into account [28]. So, the changes in Ψ and Δ are most likely due to the growth of the AuNPs, which locally change

Layered double hydroxide/sepiolite hybrid nanoarchitectures for the controlled release of herbicides

• Ediana Paula Rebitski,
• Margarita Darder and
• Pilar Aranda

Beilstein J. Nanotechnol. 2019, 10, 1679–1690, doi:10.3762/bjnano.10.163

• , iii) field-induced material control, iv) new manipulations of atoms and molecules, and v) theoretical modeling and design [1][2]. Based on these premises a large number of nanoarchitectonic materials have been prepared including mesoporous solids, self-organized block-copolymers, supramolecular

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

• convenient modeling of the contact mechanics for multilayers without the requirement of a rigid substrate. In their approach, the stress and displacement fields for each layer and the substrate are first expressed in terms of harmonic Papkovich–Neuber potentials. Then, the unknown functions in the potential

Effects of surface charge and boundary slip on time-periodic pressure-driven flow and electrokinetic energy conversion in a nanotube

• Mandula Buren,
• Yongjun Jian,
• Yingchun Zhao,
• Long Chang and
• Quansheng Liu

Beilstein J. Nanotechnol. 2019, 10, 1628–1635, doi:10.3762/bjnano.10.158

• . Secondly, the electroviscous effect and the effects of surface charge-dependent slip on the velocity and the energy conversion efficiency are discussed. Finally, we make our concluding remarks. Mathematical modeling Problem definition and governing equations We consider a time-periodic pressure-driven flow

Nanoscale spatial mapping of mechanical properties through dynamic atomic force microscopy

• Zahra Abooalizadeh,
• Leszek Josef Sudak and
• Philip Egberts

Beilstein J. Nanotechnol. 2019, 10, 1332–1347, doi:10.3762/bjnano.10.132

• the amplitude response over the surface allows one to determine the elastic modulus of the surface through several specific steps of modeling and calculations. The first step involves the conversion of the measured amplitude response to the effective normal stiffness [10], while effective stiffness is

• the reduced stiffness of the cantilever and contact. This conversion was accomplished by modeling the cantilever stiffness in series with the contact stiffness that represents the boundary conditions at the tip–sample contact. The conversion of the measured oscillation amplitude to an effective

On the relaxation time of interacting superparamagnetic nanoparticles and implications for magnetic fluid hyperthermia

• Andrei Kuncser,
• Nicusor Iacob and
• Victor E. Kuncser

Beilstein J. Nanotechnol. 2019, 10, 1280–1289, doi:10.3762/bjnano.10.127

• not depend explicitly on φ. However, both experimental evidence and Monte Carlo modeling have been provided in [20] to understand the influence of the dipolar interparticle interactions on P*, leading to a reduction of the heating power and consequently on the hyperthermia effects of ferromagnetic

A silver-nanoparticle/cellulose-nanofiber composite as a highly effective substrate for surface-enhanced Raman spectroscopy

• Yongxin Lu,
• Yan Luo,
• Zehao Lin and
• Jianguo Huang

Beilstein J. Nanotechnol. 2019, 10, 1270–1279, doi:10.3762/bjnano.10.126

• SERS application. This SERS substrate is usable for the trace detection of the analyte. In order to better understand the high SERS activity of the substrate Ag-NP/cellulose-NF–C, finite element method (FEM) modeling was performed to investigate the localized electric field intensity (Emax) of the

• μL aqueous solution of the complementary nucleoside was dripped onto the corresponding paper substrate, and then the SERS spectra were measured after drying under the same experimental conditions as noted above. The finite element method (FEM) modeling of the plasmonic properties of the silver

Electroluminescence and current–voltage measurements of single-(In,Ga)N/GaN-nanowire light-emitting diodes in a nanowire ensemble

• David van Treeck,
• Johannes Ledig,
• Gregor Scholz,
• Jonas Lähnemann,
• Mattia Musolino,
• Abbes Tahraoui,
• Oliver Brandt,
• Andreas Waag,
• Henning Riechert and
• Lutz Geelhaar

Beilstein J. Nanotechnol. 2019, 10, 1177–1187, doi:10.3762/bjnano.10.117

• with increasing current densities as shown for spectrum C is similar to what we recently observed analyzing single-NW spots in top-view EL maps of a comparably processed NW-ensemble LED [7]. By modeling strain, electric field, and charge carrier density inside the active region of a single-NW LED, it

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

• micelles) on the stability of TNWs was assessed in two media, water and aqueous electrolyte solution of sodium bromide, thus increasing the complexity of the investigated systems. The observed effects were quantified by surface complexation modeling (SCM) in order to describe the TNW behavior when

• × 10−3 are shown as the corresponding solid lines. The experimental results were fitted using surface complexation modeling (SCM). Best fit slip plane distances as a function of ionic strength. The data are taken from the literature. TiO2 from Bourikas et al. [58] (black squares), diamond, Teflon (red

Coexisting spin and Rabi oscillations at intermediate time regimes in electron transport through a photon cavity

• Vidar Gudmundsson,
• Hallmann Gestsson,
• Nzar Rauf Abdullah,
• Chi-Shung Tang,
• Andrei Manolescu and
• Valeriu Moldoveanu

Beilstein J. Nanotechnol. 2019, 10, 606–616, doi:10.3762/bjnano.10.61

• the strength of the electron–photon interaction, gEM. The important message we want to convey from our modeling of time-dependent electron transport through multilevel interacting nanoscale two-dimensional semiconductor systems embedded in 3D photon cavities is that the Rabi oscillations in the

Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

• Qianyi Cui,
• Gangqiang Qin,
• Weihua Wang,
• Lixiang Sun,
• Aijun Du and
• Qiao Sun

Beilstein J. Nanotechnol. 2019, 10, 540–548, doi:10.3762/bjnano.10.55

• electrocatalyst for nitrogen fixation with a very small overpotential of only 0.19 V. In addition, through molecular dynamics modeling, they demonstrated that Mo-doped BN synthesized in acidic conditions is stable at high temperature (500 K) [45]. In our previous reports, we have studied BN nanomaterials used as

Mechanical and thermodynamic properties of Aβ₄₂, Aβ₄₀, and α-synuclein fibrils: a coarse-grained method to complement experimental studies

• Adolfo B. Poma,
• Horacio V. Guzman,
• Mai Suan Li and
• Panagiotis E. Theodorakis

Beilstein J. Nanotechnol. 2019, 10, 500–513, doi:10.3762/bjnano.10.51

• use it as a reference for comparing the indentation values we obtained to the experimental ones, although we remark that our molecular modeling can adapt further anisotropic mechanical models, envisioned within force microscopy techniques. Biological fibrils are well-known biomaterials of practical

• tool for the modeling of the nanoindentation process. It is worth noting that we prevent any possible adhesion between the indenter and the fibril by placing a divergent interaction between the tip and the Cα atom, and hence other models [58][60] with such features are not considered. Moreover we chose

Gold nanoparticles embedded in a polymer as a 3D-printable dichroic nanocomposite material

• Lars Kool,
• Anton Bunschoten,
• Aldrik H. Velders and
• Vittorio Saggiomo

Beilstein J. Nanotechnol. 2019, 10, 442–447, doi:10.3762/bjnano.10.43

• standard off-the-shelf fused deposition modeling (FDM) 3D printer. We chose to use polyvinyl alcohol (PVA) as the nanoparticle carrier, because it is one of the most used 3D printing materials, it is water soluble, thus mixable with the AuNPs without the need to change solvents, and because it is known

Electromagnetic analysis of the lasing thresholds of hybrid plasmon modes of a silver tube nanolaser with active core and active shell

• Denys M. Natarov,
• Trevor M. Benson and
• Alexander I. Nosich

Beilstein J. Nanotechnol. 2019, 10, 294–304, doi:10.3762/bjnano.10.28

• 2RD, UK 10.3762/bjnano.10.28 Abstract Results from the electromagnetic modeling of the threshold conditions of hybrid plasmon modes of a laser based on a silver nanotube with an active core and covered with an active shell are presented. We study the modes of such a nanolaser that have their emission

• of publications have dealt with the modeling of nanolasers based on metal nanoparticles and nanowires equipped with active cores or shells [4][5][6][7][8][9]. Note that in [4], the authors studied the effect of a metal tube on the lowest-order modes of the active core while the presence of the

Removal of toxic heavy metals from river water samples using a porous silica surface modified with a new β-ketoenolic host

• Said Tighadouini,
• Smaail Radi,
• Abderrahman Elidrissi,
• Khadija Haboubi,
• Maryse Bacquet,
• Stéphanie Degoutin,
• Mustapha Zaghrioui and
• Yann Garcia

Beilstein J. Nanotechnol. 2019, 10, 262–273, doi:10.3762/bjnano.10.25

• [61][62][63], a phenomenon which could be attributed to the complexation reaction. Effect of initial concentration in metal and isotherm modeling. A detailed concentration study was conducted, and isotherm studies were carried out to interpret the metal retention by our system. Figure 8 highlights the

• ). This indicates that the adsorption of metal ions occurs by a monolayer formation in the same limited number of adsorption sites on a homogeneous adsorbent surface. Thermodynamic modeling. The influence of temperature on the adsorption of Zn(II), Pb(II), Cd(II) and Cu(II) ions onto SiNL was evaluated

Interaction of Te and Se interlayers with Ag or Au nanofilms in sandwich structures

• Arkadiusz Ciesielski,
• Lukasz Skowronski,
• Marek Trzcinski,
• Ewa Górecka,
• Wojciech Pacuski and
• Tomasz Szoplik

Beilstein J. Nanotechnol. 2019, 10, 238–246, doi:10.3762/bjnano.10.22

• fitted for the samples without wetting films, and then fixed for all other samples. The wetting films/metal and metal/LiF interface roughness were left as fitting parameters. More information about XRR modeling can be found in [40] and references therein. The wide-angle X-ray diffraction (XRD

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

• simulated in the following using the finite-difference time-domain (FDTD) method (Lumerical). Figure 5 shows the light-intensity distributions around gold nanoparticles modeling different stages of excitation from initial gold nanoparticles towards the formation of ENZ plasma around them. The absorption

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

• as to analyze the experimental data. The flexible interface allowed for a quite convenient modeling of the studied system. Here, in order to obtain the actual arrangement and size of nanoislands, a supporting software has been written that reads the SEM image, finds contours of nanoislands and

• the simulated systems. For metals in an oscillating external field, this function depends on the oscillation frequency, and its proper modeling is a very important step in the simulation process. In our case, the dielectric functions of gold [26] and silicon [27] were fitted to the Lorentz model [28

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

• behaviour it is crucial to derive a description for these effective sensor properties. Results: By modeling the co-resonantly coupled system as a coupled harmonic oscillator and using electromechanical analogies, analytical expressions for the effective sensor properties have been derived and discussed. To

Adhesive contact of rough brushes

• Qiang Li and
• Valentin L. Popov

Beilstein J. Nanotechnol. 2018, 9, 2405–2412, doi:10.3762/bjnano.9.225

• ]. Modeling Model description and main governing parameters We consider a square brush – a rigid body consisting of a large number of cylindrical pillars filling a square area of A0 = L × L in contact with an elastic half-space with an example shown in Figure 1. All pillars had the same radius, α = 0.01L. The

SERS active Ag–SiO₂ nanoparticles obtained by laser ablation of silver in colloidal silica

• Cristina Gellini,
• Francesco Muniz-Miranda,
• Alfonso Pedone and
• Maurizio Muniz-Miranda

Beilstein J. Nanotechnol. 2018, 9, 2396–2404, doi:10.3762/bjnano.9.224

• , 41125 Modena, Italy Center for Molecular Modeling, Ghent University, Technologiepark 903, 9052 Zwijnaarde, Belgium 10.3762/bjnano.9.224 Abstract Highly stable Ag–SiO2 nanoparticle composites were first obtained by laser ablation of a silver target in an aqueous colloidal dispersion of silica and

Magnetism and magnetoresistance of single Ni–Cu alloy nanowires

• Andreea Costas,
• Camelia Florica,
• Elena Matei,
• Maria Eugenia Toimil-Molares,
• Ionel Stavarache,
• Andrei Kuncser,
• Victor Kuncser and
• Ionut Enculescu

Beilstein J. Nanotechnol. 2018, 9, 2345–2355, doi:10.3762/bjnano.9.219

• modeling. It has been theoretically proven that the proposed methodology can be applied over a large range of nanowire diameters if the measurement geometry is suitably chosen. Keywords: nanowires; magnetic properties; magnetoresistance; Introduction Nowadays, due to the continuous search for new

• ferromagnetic Ni–Cu alloy nanowire is the simplicity of tuning magnetic parameters through composition and morphology of the nanowire as well as the suitability for micromagnetic modeling of the magnetic behavior. However, the main disadvantage is the difficult experimental magnetic characterization due to the

• magnetic hysteresis loops derived from magnetoresistance measurements and the associated micromagnetic modeling. Results and Discussion SEM micrographs of arrays of Ni–Cu alloy nanowires show that the nanowires obtained at all four different electrodeposition potentials have a regular cylindrical shape

Performance analysis of rigorous coupled-wave analysis and its integration in a coupled modeling approach for optical simulation of complete heterojunction silicon solar cells

• Ziga Lokar,
• Benjamin Lipovsek,
• Marko Topic and
• Janez Krc

Beilstein J. Nanotechnol. 2018, 9, 2315–2329, doi:10.3762/bjnano.9.216

• with microtextures, and for simulations of complete HJ Si cells, we propose a coupled modeling approach (CMA), where the RCWA is coupled with raytracing and the transfer matrix method. By means of CMA and nanotexture optimization, we show the possible benefits of nanotextures at the front interface of

• interface, although the considered structure did not show an improvement over the pyramidal textures. Keywords: coupled modeling approach; heterojunction; RCWA; silicon; solar cells; Introduction Light management techniques can be applied to increase the short-circuit current density and consequently the

• modeling techniques have been used in simulations of solar cells [11][12][13][14], and among them, rigorous coupled-wave analysis (RCWA) has been employed for the optical simulation of thin film or wafer-based solar cells with various textures [2][3][15][16][17]. However, its applicability, limitations and

Optimization of the optical coupling in nanowire-based integrated photonic platforms by FDTD simulation

• Nan Guan,
• Andrey Babichev,
• Martin Foldyna,
• Dmitry Denisov,
• François H. Julien and
• Maria Tchernycheva

Beilstein J. Nanotechnol. 2018, 9, 2248–2254, doi:10.3762/bjnano.9.209

• design reported in the literature with a coupling efficiency of only 8.7%, we propose an optimized photonic platform with efficiency reaching 65.5%. Keywords: FDTD modeling; nanowire LED; nitride nanowires; photonic integrated circuit; photonic platform; SiN/InGaN co-integration; visible light