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

• – opportunities and risks of possible surface interactions Fullerene C60 [12][13][14], discovered in 1985, has a soccer ball-like structure [15] with a chemical structure representative of carbon nanostructures. Its unique properties and shape make C60 and its derivatives promising candidates for various

• may be employed to improve environmental conditions [13][18]. On the other hand, if the sorption interactions can occur spontaneously in the environment, they may bring as much hope as they do risk [23][24][25][26]. Objective The possibility of surface interactions between fullerenes and organic

Fundamental properties of high-quality carbon nanofoam: from low to high density

• Natalie Frese,
• Shelby Taylor Mitchell,
• Christof Neumann,
• Amanda Bowers,
• Armin Gölzhäuser and
• Klaus Sattler

Beilstein J. Nanotechnol. 2016, 7, 2065–2073, doi:10.3762/bjnano.7.197

• , which lies between two and three dimensions, allowing for many new types of materials with promising new functions for future technologies. Since many material functions rely on molecule–surface interactions and low-dimensional properties, materials with large surface areas and a quantum-confined

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

• ions and the samples. Numerical simulations are one tool which can provide important information about particle–surface interactions, both for inorganic [12][13][14][15] and organic samples [16][17][18][19]. For the analysis of organic matter, information on preferential sputtering and the modification

Nanoscale effects in the characterization of viscoelastic materials with atomic force microscopy: coupling of a quasi-three-dimensional standard linear solid model with in-plane surface interactions

• Santiago D. Solares

Beilstein J. Nanotechnol. 2016, 7, 554–571, doi:10.3762/bjnano.7.49

Surface coating affects behavior of metallic nanoparticles in a biological environment

• Darija Domazet Jurašin,
• Marija Ćurlin,
• Ivona Capjak,
• Tea Crnković,
• Marija Lovrić,
• Michal Babič,
• Daniel Horák,
• Ivana Vinković Vrček and
• Srećko Gajović

Beilstein J. Nanotechnol. 2016, 7, 246–262, doi:10.3762/bjnano.7.23

• ligands such as PVP and BSA provide additional steric hindrances. Our results, in accordance with previously published data [48], imply that CIT, PVP and BSA provided colloidal stability for AgNPs irrespective to the type of surface interactions. It is interesting that we have recently observed [49] a

Single-molecule mechanics of protein-labelled DNA handles

• Vivek S. Jadhav,
• Dorothea Brüggemann,
• Florian Wruck and
• Martin Hegner

Beilstein J. Nanotechnol. 2016, 7, 138–148, doi:10.3762/bjnano.7.16

• connection between the DNA spacer and the experimental target. When a certain protein or enzyme of interest is tethered to surface-modified beads it is desirable to avoid unspecific surface interactions between the optically trapped spheres. This can be achieved by using single molecular handles. The use of

Surface-site reactivity in small-molecule adsorption: A theoretical study of thiol binding on multi-coordinated gold clusters

• Elvis C. M. Ting,
• Tatiana Popa and
• Irina Paci

Beilstein J. Nanotechnol. 2016, 7, 53–61, doi:10.3762/bjnano.7.6

• oxidation of 2-propanol was positively correlated to not only the average unsaturation of the surface metal atoms, but also to the fraction of edge and corner atoms, which present the lowest coordination. With an end goal of developing a coordination-dependent description of aminoacid-surface interactions

• , we focus, in the current work, on the surface-binding groups. To this end, we replaced molecular backbones with methyl groups, in order to remove factors such as lone-pair or charge-group surface interactions, and the overall backbone–surface interaction. We designed a 20-atom Au cluster, with gold

• initial (user input) configuration. This limitation can be particularly problematic in cases where there is an overwhelming contributor to the potential energy surface such as in the case of molecule–surface interactions [70]. An elegant workaround is to use thermal energy as provided by an ab initio

The role of low-energy electrons in focused electron beam induced deposition: four case studies of representative precursors

• Rachel M. Thorman,
• Ragesh Kumar T. P.,
• D. Howard Fairbrother and
• Oddur Ingólfsson

Beilstein J. Nanotechnol. 2015, 6, 1904–1926, doi:10.3762/bjnano.6.194

Enhanced fullerene–Au(111) coupling in (2√3 × 2√3)R30° superstructures with intermolecular interactions

• Michael Paßens,
• Rainer Waser and
• Silvia Karthäuser

Beilstein J. Nanotechnol. 2015, 6, 1421–1431, doi:10.3762/bjnano.6.147

• , respectively, which should be lifted, if intermolecular interactions or molecule–surface interactions become relevant. However, as reported so far, the electronic configuration of C60 remains largely unperturbed upon adsorption and the charge transfer to C60 on Au(111) is small, which also has been confirmed

Dynamic force microscopy simulator (dForce): A tool for planning and understanding tapping and bimodal AFM experiments

• Horacio V. Guzman,
• Pablo D. Garcia and
• Ricardo Garcia

Beilstein J. Nanotechnol. 2015, 6, 369–379, doi:10.3762/bjnano.6.36

• of AFM configuration (AM-AFM versus bimodal AFM) or the model to describe the tip–surface forces. By activating any of the tabs a new panel will show the available options. Figure 1b shows the options available to model the tip–surface interactions. An example of force data panel is shown in Figure

• first two flexural modes are excited and an amplitude modulation feedback controls the amplitude of the first mode [33]. The parameters used in the bimodal AM simulations are presented in Table 4. Figure 6 shows the tip response under the influence of excitation and the tip–surface interactions. The

Boosting the local anodic oxidation of silicon through carbon nanofiber atomic force microscopy probes

• Gemma Rius,
• Matteo Lorenzoni,
• Soichiro Matsui,
• Masaki Tanemura and
• Francesc Perez-Murano

Beilstein J. Nanotechnol. 2015, 6, 215–222, doi:10.3762/bjnano.6.20

• the latter, AFM, it excels in versatility, as its working principle allows AFM to be applied conveniently onto any surface and in a variety of atmospheres [2][3][4]. Nonetheless, SPL based on AFM can rely on a number of tip–surface interactions (chemical, electrical, thermal, etc.), including tip

In situ metalation of free base phthalocyanine covalently bonded to silicon surfaces

• Fabio Lupo,
• Cristina Tudisco,
• Federico Bertani,
• Enrico Dalcanale and
• Guglielmo G. Condorelli

Beilstein J. Nanotechnol. 2014, 5, 2222–2229, doi:10.3762/bjnano.5.231

• relevant information on the interactions occurring between the anchored molecules and the substrates. The spectra suggest that the phthalocyanine ring interacts significantly with the flat Si surface, whilst ring–surface interactions are less relevant on porous Si. The surface-bonded molecules were then

• surface interactions. Results and Discussion Synthesis of 1-Pc Phthalocyanine 1-Pc was prepared according to a slightly modified literature procedure [22] starting from the 4-(ω-undecenyloxy)phthalonitrile in refluxing 1-pentanol in presence of a catalytic amount of 1,8- diazabicyclo[5.4.0]undec-7-ene

• ruled out since the reverse trend was observed for PSi-1-Pc. Overall the metalation appears more efficient in the case of the porous silicon substrate compared to flat Si(100). This behavior is likely to be associated to the different surface interactions observed for Si-1-Pc and PSi-1-Pc. In the case

Dissipation signals due to lateral tip oscillations in FM-AFM

• Michael Klocke and
• Dietrich E. Wolf

Beilstein J. Nanotechnol. 2014, 5, 2048–2057, doi:10.3762/bjnano.5.213

• ). Parameter choice The experimentally observed dissipation rate due to tip–surface interactions in FM-AFM is at least 0.01 eV per cycle. We will now consider the question, what fraction of the observed dissipation rate may be accounted for by the excitation of lateral tip oscillations. Monte-Carlo study of

Effects of surface functionalization on the adsorption of human serum albumin onto nanoparticles – a fluorescence correlation spectroscopy study

• Pauline Maffre,
• Stefan Brandholt,
• Karin Nienhaus,
• Li Shang,
• Wolfgang J. Parak and
• G. Ulrich Nienhaus

Beilstein J. Nanotechnol. 2014, 5, 2036–2047, doi:10.3762/bjnano.5.212

• NP surfaces. For both planar and NP surfaces, still more knowledge about the detailed physicochemical processes at the molecular level would be highly desirable. In our view, studying protein–surface interactions by using NPs rather than planar surfaces has significant technical advantages, provided

Dynamic calibration of higher eigenmode parameters of a cantilever in atomic force microscopy by using tip–surface interactions

• Stanislav S. Borysov,
• Daniel Forchheimer and
• David B. Haviland

Beilstein J. Nanotechnol. 2014, 5, 1899–1904, doi:10.3762/bjnano.5.200

• , an enhanced force sensitivity is achieved due to multiplication by the sharply peaked cantilever transfer function. Measurement of response at multiple eigenmodes can provide additional information about the tip–surface interactions [4][5][6][7][8][9][10][11]. The optical detection system [12] common

Real-time monitoring of calcium carbonate and cationic peptide deposition on carboxylate-SAM using a microfluidic SAW biosensor

• Anna Pohl and
• Ingrid M. Weiss

Beilstein J. Nanotechnol. 2014, 5, 1823–1835, doi:10.3762/bjnano.5.193

• the interaction of calcium carbonate with standard carboxylate self-assembled monolayer sensor chips. Different fluids, with and without biomolecular components, were investigated. The pH-dependent surface interactions of two bio-inspired cationic peptides, AS8 and ES9, which are similar to an

• carbonate surface interactions seem to be less well controlled at flow rates higher than 50 µL/min. One can assume that, at higher flow rates, the interaction of calcium and/or (bi)carbonate does not reach the maximum capacity of the sensor surface. Calcium carbonate and citric acid interactions In order to

Single-asperity contact mechanics with positive and negative work of adhesion: Influence of finite-range interactions and a continuum description for the squeeze-out of wetting fluids

• Martin H. Müser

Beilstein J. Nanotechnol. 2014, 5, 419–437, doi:10.3762/bjnano.5.50

• , I want to investigate to what degree such an inversion is possible by studying the sensitivity of the functions d(FN) and ac(FN) to the functional form of the surface interactions. Figure 11 shows the contact radius as a function of the normal load. One can see that the exponential model and the MD

• coefficients. Figure 12 reveals that it is possible to adjust the free parameters of the MD model to fit d(FN) curves for a broad variety of surface interactions. However, one should abstain from deducing contact areas based on such fits, as this can result in non-negligible errors. For example, if we only

• for μT = 1. This is demonstrated in Figure 18. It reveals that information on the (effective) near-range surface interactions at small separation are difficult to obtain from experimentally measured load-displacement curves. I conclude this section with an analysis of the gap profile for repulsive

Photoactivation of luminescence in CdS nanocrystals

• Valentyn Smyntyna,
• Bogdan Semenenko,
• Valentyna Skobeeva and
• Nikolay Malushin

Beilstein J. Nanotechnol. 2014, 5, 355–359, doi:10.3762/bjnano.5.40

• fluorescence enhancement (PFE) [1][2][3][4][5], intermittency or blinking of photoluminescence [6][7][8], and a blue- or red-shift of the exciton PL of nanocrystals [5][9]. Despite the large number of works devoted to the surface interactions in II–IV QDs [2][3][4][5][10] the mechanisms responsible for the

The role of surface corrugation and tip oscillation in single-molecule manipulation with a non-contact atomic force microscope

• Christian Wagner,
• Norman Fournier,
• F. Stefan Tautz and
• Ruslan Temirov

Beilstein J. Nanotechnol. 2014, 5, 202–209, doi:10.3762/bjnano.5.22

• rapid development of scanning probe microscopy (SPM) techniques, investigations of adsorbate–surface interactions on a single-molecule level have become possible [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18]. Especially interesting is the possibility of probing the molecule–surface

• carboxylic oxygen atoms. The interaction potentials of the carboxylic oxygen and the backbone atoms are described via two separate parameter sets that amount to a total of five free parameters (if additional chemical molecule–surface interactions are absent). These five parameters, which describe the

Structural development and energy dissipation in simulated silicon apices

• Samuel Paul Jarvis,
• Lev Kantorovich and
• Philip Moriarty

Beilstein J. Nanotechnol. 2013, 4, 941–948, doi:10.3762/bjnano.4.106

• single rotational degree of freedom, the difference in tip–surface interactions can be as significant as for a completely different tip structure. Simulation details Our investigation is performed with ab initio density functional theory (DFT) simulations carried out by using the SIESTA code [41], which

Influence of the solvent on the stability of bis(terpyridine) structures on graphite

• Daniela Künzel and
• Axel Groß

Beilstein J. Nanotechnol. 2013, 4, 269–277, doi:10.3762/bjnano.4.29

• properties of water quite satisfactorily [19][20]. However, here we need general-purpose force fields that are able to describe different solvents, solvent–molecule and molecule–surface interactions equally well. Hence, we use the Universal (UFF) [21], Compass (condensed-phase optimized molecular potentials

Mapping mechanical properties of organic thin films by force-modulation microscopy in aqueous media

• Jianming Zhang,
• Zehra Parlak,
• Carleen M. Bowers,
• Terrence Oas and
• Stefan Zauscher

Beilstein J. Nanotechnol. 2012, 3, 464–474, doi:10.3762/bjnano.3.53

• below the free resonance frequency, and the actuation amplitude is selected to yield a small cantilever amplitude in contact. Furthermore, as shown in Figure 2, AFM tip–surface interactions should be kept in regime D to obtain a linear contact response. This demand needs to be balanced by the need for

Models of the interaction of metal tips with insulating surfaces

• Thomas Trevethan,
• Matthew Watkins and
• Alexander L. Shluger

Beilstein J. Nanotechnol. 2012, 3, 329–335, doi:10.3762/bjnano.3.37

• . Keywords: atomic force microscopy; density functional theory; ionic surfaces; metallic asperities; surface interactions; Introduction The noncontact atomic force microscope (NC-AFM) is capable of imaging both conducting and insulating systems with true atomic resolution and has provided extraordinary

Modeling noncontact atomic force microscopy resolution on corrugated surfaces

• Kristen M. Burson,
• Mahito Yamamoto and
• William G. Cullen

Beilstein J. Nanotechnol. 2012, 3, 230–237, doi:10.3762/bjnano.3.26

• modeling of tip–surface interactions for the case of a corrugated surface. We discuss the issues that arise when the surface is corrugated on relatively small length scales (our best measurements on SiO2 yield a correlation length of 8–10 nm). We develop a continuum model that explicitly accounts for a

Self-assembly of octadecyltrichlorosilane: Surface structures formed using different protocols of particle lithography

• ChaMarra K. Saner,
• Kathie L. Lusker,
• Zorabel M. LeJeune,
• Wilson K. Serem and
• Jayne C. Garno

Beilstein J. Nanotechnol. 2012, 3, 114–122, doi:10.3762/bjnano.3.12

• images indicate differences in tip–surface interactions, but were not normalized for the comparison of friction changes between different tips or experiments. The tips were silicon nitride probes. Tips used with tapping-mode AFM were rectangular shaped ultrasharp silicon tips that have an aluminium