Functional dependence of resonant harmonics on nanomechanical parameters in dynamic mode atomic force microscopy

• Federico Gramazio,
• Matteo Lorenzoni,
• Francesc Pérez-Murano,
• Enrique Rull Trinidad,
• Urs Staufer and
• Jordi Fraxedas

Beilstein J. Nanotechnol. 2017, 8, 883–891, doi:10.3762/bjnano.8.90

• = 14.2 nm). The same argument applies for the case of increasing E values. It means that the previous modelling of the system is necessary in order to select the appropriate experimental conditions. Let us now explore in detail the dependence of A6 as a function of R, E and A1. The corresponding curves

• derived results to validate the modelling and simulations described in previous sections. Dependence of the amplitude of the 6th harmonic on tip radius Let us first explore the shape of the experimental approach curves and compare to the calculations shown in Figure 1. Figure 4 shows simultaneously

• , this will be more effective when sharp (new) tips are imaging stiff samples. Instead, in order to measure the surface Young modulus the modelling shows that the best results will be obtained using larger tip radius (10–15 nm) in order to have an almost constant radius-dependent contribution. So far the

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

• number and type of substitution. The investigations have been performed with quantitative structure–property relationship modelling for nanomaterials (Nano-QSPR) – a method of defining a mathematical function that connects the structure of the investigated nanomaterial (fullerene) and the POPs (dioxin

Calculating free energies of organic molecules on insulating substrates

• Julian Gaberle,
• David Z. Gao and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2017, 8, 667–674, doi:10.3762/bjnano.8.71

• status of NC-AFM studies of self-assembled films on insulating surfaces has recently been reviewed in [22]. However, theoretical modelling of the film growth processes still proves challenging. Most experiments are performed at room temperature, where entropic contributions can be significant [23][24

• ]. Previous theoretical studies focussed on modelling adsorption [21][25][26], diffusion [27][28] and simple processes such as the flipping of a molecule [29]. The probability assigned to each of these processes is governed by the change in free energy ΔG, which can be derived from statistical mechanics [30

• is larger than the dimer-formation enthalpy. These results highlight the importance of accurate predictions of entropy changes and free energy in modelling the early stages of self-assembly and in determining film morphologies. In many cases the interaction between molecules and between molecules and

Dispersion of single-wall carbon nanotubes with supramolecular Congo red – properties of the complexes and mechanism of the interaction

• Anna Jagusiak,
• Barbara Piekarska,
• Tomasz Pańczyk,
• Małgorzata Jemioła-Rzemińska,
• Elżbieta Bielańska,
• Barbara Stopa,
• Grzegorz Zemanek,
• Janina Rybarska,
• Irena Roterman and
• Leszek Konieczny

Beilstein J. Nanotechnol. 2017, 8, 636–648, doi:10.3762/bjnano.8.68

• between CR and a carbon nanotube) and to the ones indirectly bound as elements of the supramolecular assembly. Since carbon nanotubes are conductors, they can serve as donors of electrons to CR, which switches to the quinoid form (Figure 2) and changes colour. Molecular modelling analysis [39] showed how

Graphene functionalised by laser-ablated V₂O₅ for a highly sensitive NH₃ sensor

• Margus Kodu,
• Artjom Berholts,
• Tauno Kahro,
• Mati Kook,
• Peeter Ritslaid,
• Helina Seemen,
• Tea Avarmaa,
• Harry Alles and
• Raivo Jaaniso

Beilstein J. Nanotechnol. 2017, 8, 571–578, doi:10.3762/bjnano.8.61

• physical aspect of modelling the graphene sensor response is discussed more exhaustively by Jaaniso et al. [29]. In the case of pristine graphene, the response and recovery could be fitted with a single exponential function (Equation 1), which yielded characteristic times 578 s and 738 s for the response

Biological and biomimetic materials and surfaces

• Stanislav Gorb and
• Thomas Speck

Beilstein J. Nanotechnol. 2017, 8, 403–407, doi:10.3762/bjnano.8.42

• adhesion may even surpass that measured on smooth substrates, whereas at large scale roughness, the adhesion was reduced. Presumably, on the latter substrates, the pads secrete an insufficient amount of fluid to fill the gaps between the asperities [20]. Modelling and biomimetic systems Antony et al. [21

Colorimetric gas detection by the varying thickness of a thin film of ultrasmall PTSA-coated TiO₂ nanoparticles on a Si substrate

• Urmas Joost,
• Andris Šutka,
• Meeri Visnapuu,
• Aile Tamm,
• Meeri Lembinen,
• Mikk Antsov,
• Kathriin Utt,
• Krisjanis Smits,
• Ergo Nõmmiste and
• Vambola Kisand

Beilstein J. Nanotechnol. 2017, 8, 229–236, doi:10.3762/bjnano.8.25

• /mixture of TiO2 and voids) was used for modelling and fitting both thickness and refractive index using the standard three-angle data sets. X-ray photoelectron spectroscopy (XPS) was used for investigating the chemical state and elemental composition of the NP-based films after different treatments. XPS

Studying friction while playing the violin: exploring the stick–slip phenomenon

• Santiago Casado

Beilstein J. Nanotechnol. 2017, 8, 159–166, doi:10.3762/bjnano.8.16

• on the string, can provide valuable information regarding friction dependence on the roughness at the mesoscale. These experiments will have the advantage of testing minimized interfaces checking clear macroscale sound effects, and comparing them with results obtained from modelling. Understanding

Diffusion of dilute gas in arrays of randomly distributed, vertically aligned, high-aspect-ratio cylinders

• Wojciech Szmyt,
• Carlos Guerra and
• Ivo Utke

Beilstein J. Nanotechnol. 2017, 8, 64–73, doi:10.3762/bjnano.8.7

• molecules diffusing between vertically aligned carbon nanotubes. Our findings are important for the correct modelling and optimisation of gas-based deposition techniques, such as atomic layer deposition or chemical vapour deposition, frequently used for surface functionalisation of high-aspect-ratio

• nanocylinder arrays in solar cells and energy storage applications. Furthermore, gas sensing devices with high-aspect-ratio nanocylinder arrays and the growth of vertically aligned carbon nanotubes need the fundamental understanding and precise modelling of gas transport to optimise such processes. Keywords

• precise modelling of gas-transport specifics required in the optimisation of the aforementioned processes [17]. Furthermore, root growth of VACNTs with a CVD method has been reported to be limited by gas diffusion, which additionally emphasizes the need for a reliable method of gas-transport modelling [18

Grazing-incidence optical magnetic recording with super-resolution

• Gunther Scheunert,
• Sidney. R. Cohen,
• René Kullock,
• Ryan McCarron,
• Katya Rechev,
• Ifat Kaplan-Ashiri,
• Ora Bitton,
• Paul Dawson,
• Bert Hecht and
• Dan Oron

Beilstein J. Nanotechnol. 2017, 8, 28–37, doi:10.3762/bjnano.8.4

• . Two different laser wavelengths were used (532 and 785 nm) to demonstrate the generality of the approach and the experimental results are corroborated by extensive numerical modelling of the heating process and the super-resolution thermal profile. The first researchers to employ a similar grazing

• -fields antiparallel to the DC field, and thus created a more manageable background. Transmission electron microscopy (TEM) cross-sectional imaging was done on a sample lamella prepared via focused ion beam (FIB) of one of the Seagate platters to identify the thin-film layer structure used for modelling

• as depicted in Figure 2a. It is important to notice the low roughness of the diamond-like carbon (DLC) surface, which is an important prerequisite for high-resolution MFM plane scans. For the electric field and thermal modelling the layer structure was simplified in a sensible manner as indicated in

When the going gets rough – studying the effect of surface roughness on the adhesive abilities of tree frogs

• Niall Crawford,
• Thomas Endlein,
• Jonathan T. Pham,
• Mathis Riehle and
• W. Jon P. Barnes

Beilstein J. Nanotechnol. 2016, 7, 2116–2131, doi:10.3762/bjnano.7.201

The cleaner, the greener? Product sustainability assessment of the biomimetic façade paint Lotusan^® in comparison to the conventional façade paint Jumbosil^®

• Florian Antony,
• Rainer Grießhammer,
• Thomas Speck and
• Olga Speck

Beilstein J. Nanotechnol. 2016, 7, 2100–2115, doi:10.3762/bjnano.7.200

• fractions, has been used for the modelling of the façade paint production. Where necessary, simplifications were employed and components reassigned. A first modelling setup has been checked in cooperation with chemical experts from Sto SE & Co. KGaA. In parallel, the case study by Kougoulis et al. [30] has

• been analysed to provide further evidence that the assumptions on the modelling of the formulation of the two paints are justified. Related to their mass, the most relevant formulation components of both paints are water, pigment, fillers and polymer dispersion. The mass of TiO2 is about 2 times higher

• concrete terms, this means a comparison between the possible environmental impacts associated with painting a façade with Lotusan® and Jumbosil®. The LCA was prepared “from cradle to grave” (Figure 2). Goal- and scope definition and modelling of the two alternative façade paintings: The goal- and scope

Nanostructured SnO₂–ZnO composite gas sensors for selective detection of carbon monoxide

• Paul Chesler,
• Cristian Hornoiu,
• Susana Mihaiu,
• Cristina Vladut,
• Jose Maria Calderon Moreno,
• Mihai Anastasescu,
• Carmen Moldovan,
• Bogdan Firtat,
• Costin Brasoveanu,
• George Muscalu,
• Ion Stan and
• Mariuca Gartner

Beilstein J. Nanotechnol. 2016, 7, 2045–2056, doi:10.3762/bjnano.7.195

• . Simulation The Pt heater was simulated in order to optimize the design for uniform heating of the sensor active area and minimizing the power consumption. The COMSOL Multiphysics® finite element analysis (FEA) tool was used for effective modelling/simulation of the heater components for the transducer. The

The difference in the thermal conductivity of nanofluids measured by different methods and its rationalization

• Aparna Zagabathuni,
• Sudipto Ghosh and
• Shyamal Kumar Pabi

Beilstein J. Nanotechnol. 2016, 7, 2037–2044, doi:10.3762/bjnano.7.194

• . The continuum modelling to estimate the heat exchange between nanoparticles and heat-source wall will be hereafter referred to as meso-continuum modelling. In the next section a stochastic model for estimating the heat transfer from the heat-source wall to the nanoparticles via the collision-mediated

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

• ferromagnetism of undoped ZnO. A certain texture and structure of amorphous intercrystalline layers is necessary. Nevertheless, the key role of GBs in the ferromagnetic behaviour of ZnO is proven by LE-µSR. Modelling with molecular dynamics combined with density functional theory calculations permitted to find

Noise in NC-AFM measurements with significant tip–sample interaction

• Jannis Lübbe,
• Matthias Temmen,
• Philipp Rahe and
• Michael Reichling

Beilstein J. Nanotechnol. 2016, 7, 1885–1904, doi:10.3762/bjnano.7.181

• measurement and network modelling. This analysis especially provides experimental evidence for strong noise amplification by coupling of control loops due to the tip–sample interaction. In regular NC-AFM operation with state-of-the-art hardware, signal generation and noise amplification is governed by the tip

Biomechanics of selected arborescent and shrubby monocotyledons

• Tom Masselter,
• Tobias Haushahn,
• Samuel Fink and
• Thomas Speck

Beilstein J. Nanotechnol. 2016, 7, 1602–1619, doi:10.3762/bjnano.7.154

• consisting of stiff fibres embedded in a more flexible matrix. Finally, the technical implementation of the functional principles of such plants can be aided by finite element modelling [7]. Further studies using in vivo magnetic resonance imaging allow for revealing the internal stress–strain relationships

Three-gradient regular solution model for simple liquids wetting complex surface topologies

• Sabine Akerboom,
• Marleen Kamperman and
• Frans A. M. Leermakers

Beilstein J. Nanotechnol. 2016, 7, 1377–1396, doi:10.3762/bjnano.7.129

• recently reported an increase of θ from ca. 80° to ca. 110° for an inverse opal of polypyrrole [10]. Our study is targeted to obtain (close to) molecular level insight in the wetting features of such surfaces using a simplistic modelling toolbox based on regular solution theory. To understand the increase

• materials that show hydrophobic contact angles and to differentiate between air entrapment and contact line pinning using a modelling approach. Macroscopic approaches such as solving the Young–Laplace equation [26][27], minimizing the availability [28], or using geometry and energy [12] to find the droplet

Experimental and simulation-based investigation of He, Ne and Ar irradiation of polymers for ion microscopy

• Lukasz Rzeznik,
• Yves Fleming,
• Tom Wirtz and
• Patrick Philipp

Beilstein J. Nanotechnol. 2016, 7, 1113–1128, doi:10.3762/bjnano.7.104

• + bombardment influences roughness formation and preferential sputtering for polymer samples and how they compare to Ar+ primary ions used in classical SIMS by combining experimental techniques with Molecular Dynamics (MD) simulations and SD_TRIM_SP modelling. The results show that diffusion coefficients for He

Modelling of ‘sub-atomic’ contrast resulting from back-bonding on Si(111)-7×7

• Adam Sweetman,
• Samuel P. Jarvis and
• Mohammad A. Rashid

Beilstein J. Nanotechnol. 2016, 7, 937–945, doi:10.3762/bjnano.7.85

• structure of the atoms, and it was suggested by simple symmetry arguments that the contrast could only arise from the backbonding symmetry of the surface adatoms. However, no modelling of the system has been performed in order to understand the precise origin of the contrast. In this paper we provide a

• ], but also unwanted distortions and potential artefacts [5][7][8][9][10]. Modelling using computationally inexpensive empirical potentials has produced a surprisingly good agreement with experimental data, and also allows for simulated images to be computed with a comparable size and resolution to

• common vacuum contaminant, our tip termination could also easily be a number of other common contaminants (for example H, OH or O), which would also suppress the chemical reactivity of the tip apex. Therefore our modelling, using CO parameters, is only intended to represent a ‘generic’ passivated tip. In

Facile synthesis of water-soluble carbon nano-onions under alkaline conditions

• Gaber Hashem Gaber Ahmed,
• Rosana Badía Laíño,
• Josefa Angela García Calzón and
• Marta Elena Díaz García

Beilstein J. Nanotechnol. 2016, 7, 758–766, doi:10.3762/bjnano.7.67

• into spherical particles composed of concentric graphitic layers (Figure 7), in order to minimize the surface energy of the newly formed edge planes of graphite [9]. Although similar open/closed geodesic structures have been used as models for quantum chemical modelling the growth and the molecular and

Magnetic switching of nanoscale antidot lattices

• Ulf Wiedwald,
• Joachim Gräfe,
• Kristof M. Lebecki,
• Maxim Skripnik,
• Felix Haering,
• Gisela Schütz,
• Paul Ziemann,
• Eberhard Goering and
• Ulrich Nowak

Beilstein J. Nanotechnol. 2016, 7, 733–750, doi:10.3762/bjnano.7.65

• have a common junction, a residual magnetic charge can be defined, which is the source of the magnetic stray field resulting in the contrast in the MFM investigations [16]. This interpretation is supported by the micromagnetic modelling of the system. Figure 6c shows the simulated magnetisation pattern

Contact-free experimental determination of the static flexural spring constant of cantilever sensors using a microfluidic force tool

• John D. Parkin and
• Georg Hähner

Beilstein J. Nanotechnol. 2016, 7, 492–500, doi:10.3762/bjnano.7.43

• increase, which could be due to a small deviation from the modelled setup because of a slight misalignment of the cantilever or an angle between fluid flow and cantilever in the experiment that is slightly different from the one in the modelling. Another parameter where a small error would lead to this

• a misalignment of the cantilever relative to the flow could lead to such a deviation. A misalignment would result in a difference between the force experienced by the cantilever during the experiment in comparison to the force obtained from modelling, although it appears unlikely that such a

Antibacterial activity of silver nanoparticles obtained by pulsed laser ablation in pure water and in chloride solution

• Brunella Perito,
• Emilia Giorgetti,
• Paolo Marsili and
• Maurizio Muniz-Miranda

Beilstein J. Nanotechnol. 2016, 7, 465–473, doi:10.3762/bjnano.7.40

• reasonable to expect more silver oxide in ps-ablated material. Moreover, the presence of a larger content of silver oxide on the surface of ps-ablated nanoparticles with respect to those ns-ablated was previously ascertained by means of UV–vis absorption experiments and theoretical modelling for Ag colloids

Rigid multipodal platforms for metal surfaces

• Michal Valášek,
• Marcin Lindner and
• Marcel Mayor

Beilstein J. Nanotechnol. 2016, 7, 374–405, doi:10.3762/bjnano.7.34

• surface, probably due to heavy steric interactions as suggested by molecular mechanics modelling. Afterwards, Lee et al. introduced and synthetized a series of new tridentate chelating adsorbates 2 (Figure 2) having different alkyl chain lengths ranging from C12 to C18 and used them to prepare loosely

• chemisorption of adsorbed molecules. Ellipsometric measurements and analysis by XPS indicates that the thickness of SAMs formed from 22-C1 is about 5 Å, which is consistent with its molecular dimensions calculated by molecular modelling assuming a planar conformation. In contrast, 22-C0, which formed