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Search for "convergence" in Full Text gives 113 result(s) in Beilstein Journal of Nanotechnology.

First-principles study of the structural, optoelectronic and thermophysical properties of the π-SnSe for thermoelectric applications

  • Muhammad Atif Sattar,
  • Najwa Al Bouzieh,
  • Maamar Benkraouda and
  • Noureddine Amrane

Beilstein J. Nanotechnol. 2021, 12, 1101–1114, doi:10.3762/bjnano.12.82

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  • hierarchical architecture [2][11][12] as well as through nanostructuring [13][14][15]), retaining the hole mobility [16][17], and by improving the value of the Seebeck coefficient (by tuning the band structure [18] along with a large conduction (valence) band convergence [19][20], electron energy barrier
  • modified Becke–Johnson (mBJ) meta-GGA exchange-correlation functional over the optimized structure of π-SnSe generated with PBEsol. For a variety of semiconductors and insulators, the mBJ potential calculates the bandgap in a good agreement with experimental data [53]. To ensure a good energy convergence
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Published 05 Oct 2021

A new method for obtaining model-free viscoelastic material properties from atomic force microscopy experiments using discrete integral transform techniques

  • Berkin Uluutku,
  • Enrique A. López-Guerra and
  • Santiago D. Solares

Beilstein J. Nanotechnol. 2021, 12, 1063–1077, doi:10.3762/bjnano.12.79

Graphical Abstract
  • periodicity and convergence constraints associated with the DFT, which is better suited for harmonic and/or steady-state excitations. Although the proposed technique can be utilized to analyze different types of experiments, in this work we demonstrate it using classical force–distance experiments (see Figure
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Published 23 Sep 2021

Physical constraints lead to parallel evolution of micro- and nanostructures of animal adhesive pads: a review

  • Thies H. Büscher and
  • Stanislav N. Gorb

Beilstein J. Nanotechnol. 2021, 12, 725–743, doi:10.3762/bjnano.12.57

Graphical Abstract
  • might be potentially interesting for engineers as a kind of optimal solution by nature, the biomimetic implications of the discussed results are briefly presented. Keywords: adhesion; attachment devices; biomechanics; convergence; friction; substrate compliance; Review Animal attachment systems
  • [122][184][185]. The attachment pad morphology is both an indicator and a result of the complex mesh of adaptations. The presence of hairy and smooth attachment structures within Polyneoptera is shaped by convergence on different levels (Figure 3). While adhesive structures are absent and probably
  • exploration of many evolutionary aspects, especially convergence. Limited spatial dispersion and extensive adaptive radiation led to a high degree of convergent traits in Phasmatodea, (e.g., in terms of visual camouflage [184][185][186][187], oviposition techniques [109][188][189][190][191][192][193][194
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Published 15 Jul 2021

Determining amplitude and tilt of a lateral force microscopy sensor

  • Oliver Gretz,
  • Alfred J. Weymouth,
  • Thomas Holzmann,
  • Korbinian Pürckhauer and
  • Franz J. Giessibl

Beilstein J. Nanotechnol. 2021, 12, 517–524, doi:10.3762/bjnano.12.42

Graphical Abstract
  • outer “while” loop starts the fitting with the random starting parameters as long as eFIT > eLIM. The parameters are changed in the direction in which the least squares error gets smaller. The order in which the parameters are changed has significant impact on the convergence of the error. The xoffset
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Published 01 Jun 2021

Determination of elastic moduli of elastic–plastic microspherical materials using nanoindentation simulation without mechanical polishing

  • Hongzhou Li and
  • Jialian Chen

Beilstein J. Nanotechnol. 2021, 12, 213–221, doi:10.3762/bjnano.12.17

Graphical Abstract
  • further away from the contact region were used. The nodes in red shown in Figure 1a and Figure 1b are fixed in all directions. The mesh was well tested for convergence, that is, further refinement would not result in improving the accuracy of the simulated results. A rigid conical indenter with a half
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Published 19 Feb 2021

Imaging of SARS-CoV-2 infected Vero E6 cells by helium ion microscopy

  • Natalie Frese,
  • Patrick Schmerer,
  • Martin Wortmann,
  • Matthias Schürmann,
  • Matthias König,
  • Michael Westphal,
  • Friedemann Weber,
  • Holger Sudhoff and
  • Armin Gölzhäuser

Beilstein J. Nanotechnol. 2021, 12, 172–179, doi:10.3762/bjnano.12.13

Graphical Abstract
  • electrons to excite and detect secondary electrons from the sample surface. Due to the high brightness and low energy spread of its atomically sharp gas field ion source, the smallest attainable focused spot size is about 0.3 nm [22]. With its significantly smaller convergence angle compared to SEM, HIM
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Published 02 Feb 2021

Scanning transmission imaging in the helium ion microscope using a microchannel plate with a delay line detector

  • Eduardo Serralta,
  • Nico Klingner,
  • Olivier De Castro,
  • Michael Mousley,
  • Santhana Eswara,
  • Serge Duarte Pinto,
  • Tom Wirtz and
  • Gregor Hlawacek

Beilstein J. Nanotechnol. 2020, 11, 1854–1864, doi:10.3762/bjnano.11.167

Graphical Abstract
  • beam exceeding the local rate capability of the detector. At a distance of 151 mm behind the sample, the beam diameter has only widened to 53 μm and quickly saturates the MCP pores with diameters of 25 μm, for a beam with 0.35 mrad convergence. The high local current density temporarily discharges the
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Published 11 Dec 2020

Detecting stable adsorbates of (1S)-camphor on Cu(111) with Bayesian optimization

  • Jari Järvi,
  • Patrick Rinke and
  • Milica Todorović

Beilstein J. Nanotechnol. 2020, 11, 1577–1589, doi:10.3762/bjnano.11.140

Graphical Abstract
  • an adsorbed camphor molecule (ΔqC, ΔqO, and ΔqH, respectively) and the total partial charge of the camphor molecule (Δq). Supporting Information Supporting information features camphor geometry in global minimum conformer search, convergence of the 6D surrogate model, and coordinates of camphor in
  • the predicted and relaxed stable structures. Supporting Information File 128: Camphor global minimum conformer, convergence of the 6D model, and coordinates of camphor. Acknowledgements The authors wish to acknowledge CSC – IT Center for Science, Finland, and the Aalto Science-IT project for generous
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Published 19 Oct 2020

Structural and electronic properties of SnO2 doped with non-metal elements

  • Jianyuan Yu,
  • Yingeng Wang,
  • Yan Huang,
  • Xiuwen Wang,
  • Jing Guo,
  • Jingkai Yang and
  • Hongli Zhao

Beilstein J. Nanotechnol. 2020, 11, 1321–1328, doi:10.3762/bjnano.11.116

Graphical Abstract
  • configuration in the system are Sn 5s25p2, O 2s22p4, N 2s22p3, C 2s22p2, B 2s22p1, and F 2s22p6, S 3s23p4. The calculation parameters of the doping system were as follows: The plane waves cut-off energy is 571.4 eV, the Brillouin zone k-space was divided by 2 × 3 × 8, the convergence accuracy of each atom was
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Published 03 Sep 2020

Nonadiabatic superconductivity in a Li-intercalated hexagonal boron nitride bilayer

  • Kamila A. Szewczyk,
  • Izabela A. Domagalska,
  • Artur P. Durajski and
  • Radosław Szczęśniak

Beilstein J. Nanotechnol. 2020, 11, 1178–1189, doi:10.3762/bjnano.11.102

Graphical Abstract
  • considerations, we assumed that this number (M) is 4000, which ensured the appropriate convergence of solutions of the Eliashberg equations for a temperature higher or equal to T0 = 4 K. Due to the lack of experimental data in the examined physical system we took into account the Coulomb pseudopotential in a
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Published 07 Aug 2020

Effect of magnetic field, heat generation and absorption on nanofluid flow over a nonlinear stretching sheet

  • Santoshi Misra and
  • Govardhan Kamatam

Beilstein J. Nanotechnol. 2020, 11, 976–990, doi:10.3762/bjnano.11.82

Graphical Abstract
  • method and assigning an approximate initial value with step size h = 0.01 and η = 4 at the maximum value. The solution is obtained for different parameters used and convergence is achieved with a change in a single parameter. The criteria for convergence are the approximation up to three significant
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Published 02 Jul 2020

Light–matter interactions in two-dimensional layered WSe2 for gauging evolution of phonon dynamics

  • Avra S. Bandyopadhyay,
  • Chandan Biswas and
  • Anupama B. Kaul

Beilstein J. Nanotechnol. 2020, 11, 782–797, doi:10.3762/bjnano.11.63

Graphical Abstract
  • Raman active mode in 1L, ML and bulk WSe2 which is shown in Figure 4e. It was found that at high T there was a convergence of , indicating that the phonon–phonon scattering was dominant in all the specimens which governed the decay mechanism at high T. In contrast, at low T, τ (Figure 4a and 4b) and
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Published 12 May 2020

Understanding nanoparticle flow with a new in vitro experimental and computational approach using hydrogel channels

  • Armel Boutchuen,
  • Dell Zimmerman,
  • Abdollah Arabshahi,
  • John Melnyczuk and
  • Soubantika Palchoudhury

Beilstein J. Nanotechnol. 2020, 11, 296–309, doi:10.3762/bjnano.11.22

Graphical Abstract
  • geometry is an unbent circular tube, the structured mesh is found suitable for the better convergence of simulations. A grid refinement study was made with several different structured meshes in each coordinate direction. The effect of altering the cell size was investigated with grids of 65, 129 and 193
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Published 06 Feb 2020

A review of demodulation techniques for multifrequency atomic force microscopy

  • David M. Harcombe,
  • Michael G. Ruppert and
  • Andrew J. Fleming

Beilstein J. Nanotechnol. 2020, 11, 76–91, doi:10.3762/bjnano.11.8

Graphical Abstract
  • scalar gain γ instead of updating covariance matrix and Kalman gain equations. This gives the Lyapunov filter a computational complexity of as additional frequencies are modeled, a significant improvement over the Kalman filter. A key property of the Lyapunov filter is exponential convergence of the
  • estimated states [56], with the tunable loop gain γ governing the speed of convergence. The multifrequency Lyapunov filter is implemented as parallel linear observers tuned to a particular frequency ωi, as depicted in Figure 6. An error signal is generated by feeding back an estimate of the input signal as
  • this form, represents the estimated input signal and the amplitude Ai and phase ϕi estimates are found by applying Equation 4 to each quadrature and in-phase pair of . A key property to ensure exponential convergence of to x is to guarantee that C is persistently excited [56]. Convergence is shown
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Published 07 Jan 2020

Nonlinear absorption and scattering of a single plasmonic nanostructure characterized by x-scan technique

  • Tushar C. Jagadale,
  • Dhanya S. Murali and
  • Shi-Wei Chu

Beilstein J. Nanotechnol. 2019, 10, 2182–2191, doi:10.3762/bjnano.10.211

Graphical Abstract
  • /convergence, which is determined by the real part of the nonlinear refractive index in the thin sample. When there is no nonlinearity, the transmittance is again constant no matter where the thin sample is. When nonlinear refractive index exists, the sample acts like a z-dependent lens that modifies the
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Published 06 Nov 2019

Improvement of the thermoelectric properties of a MoO3 monolayer through oxygen vacancies

  • Wenwen Zheng,
  • Wei Cao,
  • Ziyu Wang,
  • Huixiong Deng,
  • Jing Shi and
  • Rui Xiong

Beilstein J. Nanotechnol. 2019, 10, 2031–2038, doi:10.3762/bjnano.10.199

Graphical Abstract
  • [21][22] to obtain a more accurate band structure. The vacuum distance is set to 15 Å to avoid interactions between the MoO3 monolayer and its periodic images. A plane-wave basis set with a cutoff of 520 eV is chosen, and the k-mesh is tested to be 10 × 10 × 1 for the purpose of convergence. Based on
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Published 25 Oct 2019

Long-term entrapment and temperature-controlled-release of SF6 gas in metal–organic frameworks (MOFs)

  • Hana Bunzen,
  • Andreas Kalytta-Mewes,
  • Leo van Wüllen and
  • Dirk Volkmer

Beilstein J. Nanotechnol. 2019, 10, 1851–1859, doi:10.3762/bjnano.10.180

Graphical Abstract
  • cluster DFT calculations, as described previously [44]. ESP values for the symmetry unique atoms of MFU-4 and SF6 are displayed in the Supporting Information File 1 in Figure S13. Prior to the potential energy scan, all atomic positions of the MFU-4 unit cell were fully relaxed at tight convergence
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Published 10 Sep 2019

Giant magnetoresistance ratio in a current-perpendicular-to-plane spin valve based on an inverse Heusler alloy Ti2NiAl

  • Yu Feng,
  • Zhou Cui,
  • Bo Wu,
  • Jianwei Li,
  • Hongkuan Yuan and
  • Hong Chen

Beilstein J. Nanotechnol. 2019, 10, 1658–1665, doi:10.3762/bjnano.10.161

Graphical Abstract
  • ) generalized gradient approximation (GGA). A Monkhorst–Pack grid of 13 × 13 × 1 for k-point sampling, a self-consistent field (SCF) convergence criterion of 1 × 10−5 eV, and a plane-wave basis cutoff energy of 550 eV were applied. The Keldysh nonequilibrium Green’s function (NEGF) theory, as implemented in
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Published 08 Aug 2019

Fabrication of phase masks from amorphous carbon thin films for electron-beam shaping

  • Lukas Grünewald,
  • Dagmar Gerthsen and
  • Simon Hettler

Beilstein J. Nanotechnol. 2019, 10, 1290–1302, doi:10.3762/bjnano.10.128

Graphical Abstract
  • magnetic states in ferromagnetic materials [3]. The non-diffracting behavior of Bessel beams could be used as an electron probe with enhanced depth of focus [4] as for conventional (sub-angstrom) electron probes the depth of focus is reduced to a few nanometers due to the large convergence angles used in
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Published 25 Jun 2019

Green fabrication of lanthanide-doped hydroxide-based phosphors: Y(OH)3:Eu3+ nanoparticles for white light generation

  • Tugrul Guner,
  • Anilcan Kus,
  • Mehmet Ozcan,
  • Aziz Genc,
  • Hasan Sahin and
  • Mustafa M. Demir

Beilstein J. Nanotechnol. 2019, 10, 1200–1210, doi:10.3762/bjnano.10.119

Graphical Abstract
  • relaxations, the total energy difference between the sequential steps in the calculations was taken to be 10−5 eV as the convergence criterion. On each unit cell, the total forces were reduced to a value less than 10−4 eV/Å. Г-centered k-point meshes of 2 × 2 × 2 were used for a 128-atom supercell of bulk Y
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Published 07 Jun 2019

Synthesis and characterization of quaternary La(Sr)S–TaS2 misfit-layered nanotubes

  • Marco Serra,
  • Erumpukuthickal Ashokkumar Anumol,
  • Dalit Stolovas,
  • Iddo Pinkas,
  • Ernesto Joselevich,
  • Reshef Tenne,
  • Andrey Enyashin and
  • Francis Leonard Deepak

Beilstein J. Nanotechnol. 2019, 10, 1112–1124, doi:10.3762/bjnano.10.111

Graphical Abstract
  • Ry. All calculations were performed using variable-cell and atomic position relaxations, with convergence criteria corresponding to the maximum residual stress of 0.1 GPa for each component of the stress tensor, and the maximum residual force component of 0.05 eV/Å. Preliminary test calculations of
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Published 24 May 2019

Electronic and magnetic properties of doped black phosphorene with concentration dependence

  • Ke Wang,
  • Hai Wang,
  • Min Zhang,
  • Yan Liu and
  • Wei Zhao

Beilstein J. Nanotechnol. 2019, 10, 993–1001, doi:10.3762/bjnano.10.100

Graphical Abstract
  • suppress the interaction between adjacent layers, a 15 Å vacuum distance was imposed along the z-axis. Each doped structure was optimized self-consistently with a cut-off energy of 500 eV until the convergence criterions were satisfied. In terms of our convergence criterions, the tolerance of energy and
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Published 02 May 2019

Topochemical engineering of composite hybrid fibers using layered double hydroxides and abietic acid

  • Liji Sobhana,
  • Lokesh Kesavan,
  • Jan Gustafsson and
  • Pedro Fardim

Beilstein J. Nanotechnol. 2019, 10, 589–605, doi:10.3762/bjnano.10.60

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  • brucite layers were already utilized to graft cellulose through cellulosic O–H polarization. Thus, LDH act as a perfect structure-directing agent in C-HF materials. The XRD spectra of C-HF show a convergence of diffraction peaks of cellulose and AA at 14–16°, a shift from 14.77° to 15.20° and enhanced
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Published 28 Feb 2019

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

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  • unit cell of 12.58 × 12.58 × 15.00 Å3 with convergence criterion of 1 × 10−6 a.u. for the energy and 0.005 Å for the displacements. For the 5 × 5 supercell, the k-point sampling of the Brillouin zone (BZ) adopted a 5 × 5 × 1 Monkhorst–Pack grid [61]. The Mulliken charge analysis was employed to
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Published 22 Feb 2019

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

Graphical Abstract
  • and 11 mrad for an image resolution of 1024 × 1024 pixels with a dwell-time of 60 µs. STEM-EDS and STEM-EELS experiments were performed with an electron probe of about 0.17 nm and a convergence semi-angle of 24 mrad. The energy resolution was about 0.45 eV. The collection angle of the EELS
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Published 26 Oct 2018
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