Comprehensive Raman study of epitaxial silicene-related phases on Ag(111)

• Dmytro Solonenko,
• Ovidiu D. Gordan,
• Guy Le Lay,
• Dietrich R. T. Zahn and
• Patrick Vogt

Beilstein J. Nanotechnol. 2017, 8, 1357–1365, doi:10.3762/bjnano.8.137

• explicitly considered in the modeling of this structure and of its properties in DFT calculations. Proposed structural models that are entirely based on the ordered parts of this structure are genuinely bound to fail in the correct description of the “” structure. Discussion Based on the in situ Raman

A top-down approach for fabricating three-dimensional closed hollow nanostructures with permeable thin metal walls

• Carlos Angulo Barrios and
• Víctor Canalejas-Tejero

Beilstein J. Nanotechnol. 2017, 8, 1231–1237, doi:10.3762/bjnano.8.124

• , (tAlO + tAl) = 40 nm. Using this model, different values of tAlO were studied, including tAlO = 40 nm (complete oxidation). Modeling using tAlO = 5 nm (tAl = 35 nm) led to the calculated reflectance spectrum most similar to the experimental data (Figure 3b). SEM images of the fabrication sequence of an

Atomic structure of Mg-based metallic glass investigated with neutron diffraction, reverse Monte Carlo modeling and electron microscopy

• Rafał Babilas,
• Dariusz Łukowiec and
• Laszlo Temleitner

Beilstein J. Nanotechnol. 2017, 8, 1174–1182, doi:10.3762/bjnano.8.119

• , Hungary 10.3762/bjnano.8.119 Abstract The structure of a multicomponent metallic glass, Mg65Cu20Y10Ni5, was investigated by the combined methods of neutron diffraction (ND), reverse Monte Carlo modeling (RMC) and high-resolution transmission electron microscopy (HRTEM). The RMC method, based on the

• modeling methods. The annealing step was conducted to achieve the formation of nanocrystals embedded in an amorphous matrix. The studied alloy is a modification of the chemical composition of a very popular glass (Mg65Cu25Y10) synthesized for the first time by Inoue et al. [13][14]. The samples achieved by

• improve the glass-forming ability of a Mg–Cu–Y alloy. In this work reverse Monte Carlo (RMC) modeling was applied to neutron diffraction (ND) data in order to propose the atomic structural model and to determine the local atomic structure and indicate the regions of atomic clusters. The amorphous and

Optical response of heterogeneous polymer layers containing silver nanostructures

• Miriam Carlberg,
• Florent Pourcin,
• Olivier Margeat,
• Judikaël Le Rouzo,
• Gérard Berginc,
• Rose-Marie Sauvage,
• Jörg Ackermann and
• Ludovic Escoubas

Beilstein J. Nanotechnol. 2017, 8, 1065–1072, doi:10.3762/bjnano.8.108

• electric field enhancement. The incoming light is either absorbed or scattered by the NPs [8]. The absorption and scattering are commonly referred to as optical extinction. Single NPs are widely studied under different characterization techniques and computer modeling, such as Mie theory for spherical NPs

• [19][20][25][26]. The optical modeling was developed using SEA (WinElli3) software. This software uses the Levenberg−Marquardt algorithm [27] to minimize the mean squared error (MSE) between the measured and calculated ellipsometric data, Ψ and Δ. To verify the validity of our mathematical model

Needs and challenges for assessing the environmental impacts of engineered nanomaterials (ENMs)

• Michelle Romero-Franco,
• Hilary A. Godwin,
• Muhammad Bilal and
• Yoram Cohen

Beilstein J. Nanotechnol. 2017, 8, 989–1014, doi:10.3762/bjnano.8.101

• information, and the metrics include the establishment of reference doses (e.g., to protect the susceptible population from harmful effects), hazard index and cancer potency factors. By contrast, the bulk of available toxicity data for ENMs are mostly based on in vitro assays and modeling approaches (e.g

• ., quantitative structure activity relationships (QSARs)). For exposure assessment, the RA process for chemicals has been traditionally performed via laboratory studies, field monitoring, use of biomarkers, or fate and transport modeling. The RA process for ENMs, on the other hand, involves the additional

• – Review of Health and Environmental Safety: Human health and Ecological Risk Assessment (ENRHES RA) [46], Risk Quantification based on Probabilistic Mass Flow Modeling Analysis (PMFA Risk Assessment) [47], Forecasting of the Impacts of Nanomaterials in the Environment (FINE) based on Bayesian Networks (BN

Scaling law to determine peak forces in tapping-mode AFM experiments on finite elastic soft matter systems

• Horacio V. Guzman

Beilstein J. Nanotechnol. 2017, 8, 968–974, doi:10.3762/bjnano.8.98

• surface [28][29], in particular when the quantitative imaging process involves only elastic mechanical modeling. The dependence of the peak forces with the microcantilever spring constant follows a power-law dependence that monotonically increases by increasing the value of k as shown in previous

Near-field surface plasmon field enhancement induced by rippled surfaces

• Mario D’Acunto,
• Francesco Fuso,
• Ruggero Micheletto,
• Makoto Naruse,
• Francesco Tantussi and
• Maria Allegrini

Beilstein J. Nanotechnol. 2017, 8, 956–967, doi:10.3762/bjnano.8.97

• . Modeling Influence of surface roughness on interference patterns of surface plasmons: near-field optical properties The need to include the surface roughness into numerical models for plasmonic systems restricts the choice of numerical near-field methods [25][26][27][28]. Commonly recognized methods to

Tuning the spin coherence time of Cu(II)−(bis)oxamato and Cu(II)−(bis)oxamidato complexes by advanced ESR pulse protocols

• Ruslan Zaripov,
• Evgeniya Vavilova,
• Iskander Khairuzhdinov,
• Kev Salikhov,
• Violeta Voronkova,
• Mohammad A. Abdulmalic,
• Francois E. Meva,
• Saddam Weheabby,
• Tobias Rüffer,
• Bernd Büchner and
• Vladislav Kataev

Beilstein J. Nanotechnol. 2017, 8, 943–955, doi:10.3762/bjnano.8.96

• resonance frequency σ is given in units of 1/τc2. The calculations were made for the two values of the dispersion σ = 1 (blue) and σ = 3 (red). The calculated decay of the echo signal in the CPMG experiment as a function of the number n of the π-pulses in the CPMG protocol. The results of the modeling are

Vapor-phase-synthesized fluoroacrylate polymer thin films: thermal stability and structural properties

• Paul Christian and
• Anna Maria Coclite

Beilstein J. Nanotechnol. 2017, 8, 933–942, doi:10.3762/bjnano.8.95

• Cauchy’s equation was utilized in modeling the polymer film. A nonlinear least squares fit of the experimental data with this model yields the optical constants and thickness of the polymer layers. Results and Discussion Chemical composition The retention of chemical functionality and the degree of cross

Relationships between chemical structure, mechanical properties and materials processing in nanopatterned organosilicate fins

• Gheorghe Stan,
• Richard S. Gates,
• Qichi Hu,
• Kevin Kjoller,
• Craig Prater,
• Kanwal Jit Singh,
• Ebony Mays and
• Sean W. King

Beilstein J. Nanotechnol. 2017, 8, 863–871, doi:10.3762/bjnano.8.88

• hybrid nanoporous organosilicate fins to a stiffer SiOx matrix [48]. In fact, additional depth-dependent CR-AFM measurements [42] and detailed modeling to include possible structural inhomogeneities and edge compliances have shown that about 20 nm of the top and sidewalls of the 90 nm fins consist of a

Modeling adsorption of brominated, chlorinated and mixed bromo/chloro-dibenzo-p-dioxins on C₆₀ fullerene using Nano-QSPR

• Piotr Urbaszek,
• Agnieszka Gajewicz,
• Celina Sikorska,
• Maciej Haranczyk and
• Tomasz Puzyn

Beilstein J. Nanotechnol. 2017, 8, 752–761, doi:10.3762/bjnano.8.78

• Piotr Urbaszek Agnieszka Gajewicz Celina Sikorska Maciej Haranczyk Tomasz Puzyn Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland Laboratory of Molecular Modeling, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63

• adsorption energy values (ΔEads) for 32 Br/Cl dibenzo-p-dioxin congeners adsorbed on a C60 fullerene surface and carefully selected structural descriptors, we developed a Nano-QSPR model, employing a hybrid genetic algorithm, partial least squares linear regression (GA-PLS), as the modeling method. The

• congeners, we observed slightly positive Eads values in calculations and in predictions as well. Please note that all of the calculations were performed at the standard 298.15 K temperature in gas phase. More importantly, the M06-2X functional is one of the best and it is recommended for modeling of weak

Optimizing qPlus sensor assemblies for simultaneous scanning tunneling and noncontact atomic force microscopy operation based on finite element method analysis

• Omur E. Dagdeviren and
• Udo D. Schwarz

Beilstein J. Nanotechnol. 2017, 8, 657–666, doi:10.3762/bjnano.8.70

• numerical analysis of qPlus-style setups without tips, this work quantifies the influence of tip attachment on the operational characteristics of the sensor. The results using finite element modeling show in particular that for setups that include a metallic tip that is connected via a separate wire to

• approach for the FEM modeling of a tip-less, but otherwise complete qPlus-style sensor setup [26]. This previous model included a tuning fork of length L = 2426.3 µm, width w = 130.7 µm, and thickness τ = 234.1 µm mounted with epoxy glue on a holder made of Macor, with material choices and sensor geometry

• values used for Young’s modulus E, the density ρ, Poisson’s ratio υ, and the damping coefficient η for all materials considered in the modeling, with values for quartz, epoxy glue, and Macor chosen as in [26] while the ones for gold and tungsten were taken from the material library of the simulation

Modeling of the growth of GaAs–AlGaAs core–shell nanowires

• Qian Zhang,
• Peter W. Voorhees and
• Stephen H. Davis

Beilstein J. Nanotechnol. 2017, 8, 506–513, doi:10.3762/bjnano.8.54

Multimodal cantilevers with novel piezoelectric layer topology for sensitivity enhancement

• Steven Ian Moore,
• Michael G. Ruppert and
• Yuen Kuan Yong

Beilstein J. Nanotechnol. 2017, 8, 358–371, doi:10.3762/bjnano.8.38

• sense a single mode of beam and plate structures whilst filtering the responses of the other modes [42][43][44][45][46]. The design of these transducers, denoted modal sensors/actuators, encompasses the modeling and modal analysis of the structure in order to determine the modal frequencies and

• analysis of the piezoelectric cantilever’ outlines the modeling approach to determine the spatial charge distribution of the piezoelectric transducer as a function of its modal response. In section ’Proposed piezoelectric cantilever designs’, results of this analysis are used to determine the design of the

• piezoelectric actuator arrangements to maximize the transducer response for the first four modes of a cantilever with a stepped geometry. In section ’Instrumentation of the cantilever’ the working principle and modeling of the instrumentation is presented. The experimentally determined actuator and sensor

Tunable plasmons in regular planar arrays of graphene nanoribbons with armchair and zigzag-shaped edges

• Cristian Vacacela Gomez,
• Michele Pisarra,
• Mario Gravina and
• Antonello Sindona

Beilstein J. Nanotechnol. 2017, 8, 172–182, doi:10.3762/bjnano.8.18

• energy shifts larger than 0.4 eV [31]. However, such doping values seem to be impractical for current GNR applications. Conclusion We have presented a full ab initio modeling, based on ground-state local density calculations, followed by linear response theory, within the RPA, to explore the tunability

Effect of Anderson localization on light emission from gold nanoparticle aggregates

• Mohamed H. Abdellatif,
• Marco Salerno,
• Gaser N. Abdelrasoul,
• Ioannis Liakos,
• Alice Scarpellini,
• Sergio Marras and
• Alberto Diaspro

Beilstein J. Nanotechnol. 2016, 7, 2013–2022, doi:10.3762/bjnano.7.192

• ) or on quartz (blue line). a) measured spectra, b) theoretical modeling for 14 nm diameter spherical nanoparticles in the different medium. The shift of the PL peaks with changing excitation wavelength is shown for AuNPs on a) glass and b) quartz substrate and c) in solution. The red line represents

Ferromagnetic behaviour of ZnO: the role of grain boundaries

• Boris B. Straumal,
• Svetlana G. Protasova,
• Andrei A. Mazilkin,
• Eberhard Goering,
• Gisela Schütz,
• Petr B. Straumal and
• Brigitte Baretzky

Beilstein J. Nanotechnol. 2016, 7, 1936–1947, doi:10.3762/bjnano.7.185

• the role of GB in ferromagnetic behaviour was supported by our new results on ZnO doped with nickel and iron [6][9][12] as well as by measurements with low-energy muon spin relaxation combined with molecular dynamics modeling and density functional theory calculations [13]. These new results

Surface-enhanced infrared absorption studies towards a new optical biosensor

• Lothar Leidner,
• Julia Stäb,
• Jennifer T. Adam and
• Günter Gauglitz

Beilstein J. Nanotechnol. 2016, 7, 1736–1742, doi:10.3762/bjnano.7.166

• the interference order, n the refractive index of the polymer, and d the polymer thickness. The refractive index data were taken from the literature [23][24]. Modeling During sensor design considerations some model calculations were performed. The reflectance response of multilayers was calculated

Analysis of self-heating of thermally assisted spin-transfer torque magnetic random access memory

• Austin Deschenes,
• Sadid Muneer,
• Mustafa Akbulut,
• Ali Gokirmak and
• Helena Silva

Beilstein J. Nanotechnol. 2016, 7, 1676–1683, doi:10.3762/bjnano.7.160

• . Keywords: FEM modeling; Joule heating; self-heating; spin torque transfer magnetic random access memory (STT-MRAM); thermoelectrics; Introduction Spin torque transfer magnetic random access memory (STT-MRAM), a type of non-volatile memory, functions through the resistance ratio between the parallel (ON

• , current polarity and contact configurations, and to determine how such design choices may enhance thermal assistance for STT-MRAM. Computational details Model We have modeled the electro-thermal behavior of the device using the “COMSOL Multiphysics Finite-Element Modeling” software. Voltage, current, and

Nanoanalytics for materials science

• Thilo Glatzel and
• Tom Wirtz

Beilstein J. Nanotechnol. 2016, 7, 1674–1675, doi:10.3762/bjnano.7.159

• included in both the device structures and detection techniques. A typical setup includes a probe (such as tip, ion beam or electron beam), the condition of the sample and the interaction between them, which all need to be extensively investigated by simulations and modeling in order to obtain an in-depth

• and reliable understanding and accurate physical models. Furthermore, a reliable and easy way to extract a maximum of information out of the multimodal datasets, efficient data visualization strategies, and methods for analysis, mining and modeling are of utmost importance. This Thematic Series on

Nonlinear thermoelectric effects in high-field superconductor-ferromagnet tunnel junctions

• Stefan Kolenda,
• Peter Machon,
• Detlef Beckmann and
• Wolfgang Belzig

Beilstein J. Nanotechnol. 2016, 7, 1579–1585, doi:10.3762/bjnano.7.152

• . Our analysis based on a generalized reciprocity relation shows that the generation of the thermoelectric signal is directly related to the cooling power of NIS microrefrigerators [10][11]. Further theoretical modeling shows that for an idealized FIS cooler with P = 100%, the thermodynamic efficiency

Fracture behaviors of pre-cracked monolayer molybdenum disulfide: A molecular dynamics study

• Qi-lin Xiong,
• Zhen-huan Li and
• Xiao-geng Tian

Beilstein J. Nanotechnol. 2016, 7, 1411–1420, doi:10.3762/bjnano.7.132

• molecular dynamics modeling To study the fracture behaviors of MoS2 sheets with different pre-existing cracks, the MD model of a defect-free MoS2 sheet composed of 31680 atoms (10560 Mo and 21120 S atoms) was built, with the spatial dimension of 299.5 Å × 297.6 Å as shown in Figure 1 (only part of the model

• study agrees with the result of Jiang and Park [24], demonstrating the effectiveness of the present MDS method. The discrepancy in the numerical value can be attributed to the numerical calculation error and the difference of modeling details. For the armchair direction, the Young's modulus is estimated

Metal oxide-graphene field-effect transistor: interface trap density extraction model

• Faraz Najam,
• Kah Cheong Lau,
• Cheng Siong Lim,
• Yun Seop Yu and
• Michael Loong Peng Tan

Beilstein J. Nanotechnol. 2016, 7, 1368–1376, doi:10.3762/bjnano.7.128

• modeling [14][15]. The procedure is highlighted in Figure 3 and is described next. The first step is calculating Cit_calc from Equation 8 by substituting Qit_calc obtained in the previous step (i.e., during the Dit extraction procedure) and the earlier obtained φs_exp. The calculated Cit is referred to as

• distribution of graphene transistors. In light of this, this work will be a useful addition to graphene-transistor compact modeling literature. Conclusion In summary, a simple analytic method was introduced to extract the interface trap distribution of MOGFET devices using device’s Ctot–Vgs data. The model

The self-similarity theory of high pressure torsion

• Yan Beygelzimer,
• Roman Kulagin,
• Laszlo S. Toth and
• Yulia Ivanisenko

Beilstein J. Nanotechnol. 2016, 7, 1267–1277, doi:10.3762/bjnano.7.117

• ]. In particular, it was shown in [10] that the samples are further deformed during unloading of the anvils and this produces a peak in the strain in the central region of the disc. Finite element modeling is used in [11][12] to show variations of the stress–strain state along the height of the specimen

• illustrate this conclusion by finding a numerical solution to a concrete HPT problem using the finite element method. Moreover, we will use numerical modeling to show that whenever a given hardening curve has an interval of power dependence, the process will enter a self-similar regime. The regime persists

Reasons and remedies for the agglomeration of multilayered graphene and carbon nanotubes in polymers

• Rasheed Atif and
• Fawad Inam

Beilstein J. Nanotechnol. 2016, 7, 1174–1196, doi:10.3762/bjnano.7.109

• into vacancies thereby self-repairing holes in the graphene sheet. Faber and Evans, using crack deflection modeling, showed that, among all other nano-reinforcements, maximum enhancement in fracture toughness can be attained by employing graphene as reinforcement. This improvement in fracture toughness

• articles were on graphene–epoxy nanocomposites produced using solution casting. Therefore, solution casting technique is still the preferred route for the production of polymer nanocomposites [133]. Other methods: Fused deposition modeling is an extrusion-based technique and can be used to improve the