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22 results for “Core-shell”
Dataset of the paper "Control of electronic band profiles through depletion layer engineering in core-shell nanocrystals"
<p>This dataset provides the raw data of the paper "Control of electronic band profiles through depletion layer engineering in core-shell nanocrystals"</p>
Generalised oscillator strength for core-shell electron excitation by fast electrons based on Dirac solutions
<div> <div>The rich information of electron energy-loss spectroscopy (EELS) comes from the complex inelastic scattering process whereby fast electrons transfer energy and momentum to atoms, exciting bound electrons from their ground states to higher unoccupied states. To quantify EELS, the common practice is to compare the cross-sections integrated within an energy window or fit the observed spectrum with theoretical differential cross-sections calculated from a generalized oscillator strength (GOS) database with experimental parameters [1].</div> <div> </div> </div> <div> <div> <div> <div>The previous Hartree-Fock-based [2] or DFT-based [3] GOS was calculated from Schrödinger's solution of atomic orbitals, which does not include the full relativistic effects. Here, we attempt to go beyond the limitations of the Schrödinger solution in the GOS tabulation by including the full relativistic effects using the Dirac equation within the local density approximation using FAC [4], which is particularly important for core-shell electrons of heavy elements with strong spin-orbit coupling. This has been done for all elements in the periodic table (up to Z = 118) for all possible excitation edges using modern computing capabilities and parallelization algorithms. The relativistic effects of fast incoming electrons were included to calculate cross-sections that are specific to the acceleration voltage. We make these tabulated GOS available under an open-source license to the benefit of both academic users as well as allowing integration into commercial solutions.</div> <div> </div> <div>If you wish to be notfied by the database updates, please register <a href="https://forms.gle/ddpJSPrCbPZNL1oH7" target="_blank" rel="noopener">here</a>.</div> <div> </div> <div>For details, you can find the paper on <a href="https://arxiv.org/abs/2405.10151">arxiv</a>.</div> </div> </div> </div> <p>Database Details:</p> <ul> <li>Covers all elements (Z: 1-108) and all edges</li> <li>Large energy range: 0.01 - 4000 eV</li> <li>Large momentum range: from minimum momentum transfer to double Bethe ridge for each edge. Adaptive momentum sampling is developed in such a manner to maximize the physical information for a given finite number of sampling points. For example, for C edge this range is 0.14 -67 Å-1 </li> <li>Fine log sampling: 128 points for energy and 256 points for momentum</li> <li>Data format: GOSH [3]</li> </ul> <p>Calculation Details:</p> <ul> <li>Single atoms only; solid-state effects are not considered</li> <li>Unoccupied states before continuum states of ionization are not considered; no fine structure</li> <li>Plane Wave Born Approximation</li> <li>Frozen Core Approximation is employed; electrostatic potential remains unchanged for orthogonal states when a core-shell</li> <li>electron is excited</li> <li>Self-consistent Dirac–Fock–Slater iteration is used for Dirac calculations; A modified local density approximation is used for the correct asymptotic behavior of the exchange energy; continuum states are normalized against asymptotic form at large distances</li> <li>Both large and small component contributions of Dirac solutions are included in GOS</li> <li>Final state contributions are included until the contribution of the last states falls below 0.1%. A convergence log is provided for reference.</li> </ul> <p>Version 1.6.5 release note:</p> <ul> <li>Add a compact version of the database which uses (a) single precesion, (b) 80x80 sampling in the energy and momentum space (c) 'gzip' to compress the gos data array. This helps for user with limited bandwidth for downloading.</li> </ul> <p>Version 1.6.1 release note:</p> <ul> <li>Add missing metadata</li> </ul> <p>Version 1.6 release note:</p> <ul> <li>Improved convergence for M and N edges for some elements</li> </ul> <p>Version 1.5 release note:</p> <ul> <li>Adaptive sampling for momentum space (previously it is fixed at 0.05 -50 Å-1, now adaptive for each edge)</li> <li>Improved convergence</li> </ul> <p>Version 1.2 release note:</p> <ul> <li>Add “File Type / File version” information</li> </ul> <p>Version 1.1 release note:</p> <ul> <li>Update to be consistent with GOSH data format [3]</li> <li>All the edges are now within a single hdf5 file.</li> <li>A notable change in particular, the sampling in momentum is in 1/m, instead of previously in 1/Å.</li> <li>Great thanks to Gulio Guzzinati for his suggestions and sending conversion script for GOSH format. </li> </ul> <p> </p> <p>[1] Verbeeck, J., and S. Van Aert. Ultramicroscopy 101.2-4 (2004): 207-224.</p> <p>[2] Leapman, R. D., P. Rez, and D. F. Mayers. The Journal of Chemical Physics 72.2 (1980): 1232-1243.</p> <p>[3] Segger, L, Guzzinati, G, & Kohl, H. Zenodo (2023). doi:10.5281/zenodo.7645765</p> <p>[4] Gu, M. F. Canadian Journal of Physics 86(5) (2008): 675-689.</p>
data for "Mismeasurement of the core-shell structure of black carbon-containing ambient aerosols by SP2 measurements"
<p>The data for "Mismeasurement of the core-shell structure of black carbon-containing ambient aerosols by SP2 measurements"</p>
Dataset to accompany publication "Photodeposition-Based Synthesis of TiO2@IrOx Core-Shell Catalyst for Proton-Exchange Membrane Water Electrolysis with Low Iridium Loading"
<h2>Dataset description</h2> <p>This dataset provides the raw data for the manuscript "Photodeposition-Based Synthesis of TiO<sub>2</sub>@IrO<sub>x</sub> Core-Shell Catalyst for Proton-Exchange Membrane Water Electrolysis with Low Iridium Loading"<strong> </strong>published in <em>Advanced Science </em>on 14 June 2024 (DOI: <a href="https://doi.org/10.1002/advs.202402991">https://doi.org/10.1002/advs.202402991</a>).</p> <p>The data consists of:</p> <ol> <li>XRD pattern of TiO<sub>2</sub>@IrO<sub>x</sub> (40 wt% Ir) as shown in Fig. 3e.</li> <li>XPS spectra of 3 samples: <strong>2.1</strong> TiO<sub>2</sub>@IrO<sub>x</sub> (40 wt% Ir) as shown in Fig. 3f.; <strong>2.2 </strong>TiO<sub>2</sub>@IrO<sub>x</sub> (only shell) as shown in Fig. 3g; <strong>2.3</strong> TiO<sub>2</sub>@IrO<sub>x</sub> (photodeposited seeds) as shown in Fig. S8.</li> <li>Datasets for NanoCT of the TiO<sub>2</sub>@IrO<sub>x</sub> catalyst layer as shown in Fig. 5 a-c : <strong>3.1</strong> HRES Tilt series; <strong>3.2 </strong>reconstructed slices.</li> </ol> <h2>Abstract</h2> <p>The widespread application of green hydrogen production technologies requires cost reduction of crucial elements. To achieve this, a viable pathway to reduce the iridium loading in proton exchange membrane water electrolysis (PEMWE) is explored. Herein, we present a scalable synthesis method based on a photodeposition process for a TiO<sub>2</sub>@IrO<sub>x</sub> core-shell catalyst with a reduced iridium content as low as 40 wt%. Using this synthesis route, we obtain titania support particles homogeneously coated with a thin iridium oxide shell of only 2.1 ± 0.4 nm. The catalyst exhibits not only high ex situ activity, but also decent stability compared to commercially available catalysts. Furthermore, the unique core-shell structure provides a threefold increased electrical powder conductivity compared to structures without the shell. In addition, the low iridium content facilitates the fabrication of sufficiently thick catalyst layers at decreased iridium loadings mitigating the impact of crack formation in the catalyst layer during PEMWE operation. We demonstrate that the novel TiO<sub>2</sub>@IrO<sub>x</sub> core-shell catalyst clearly outperforms the commercial reference in single-cell tests with an iridium loading below 0.3 mg<sub>Ir</sub> cm<sup>‑2 </sup>exhibiting a superior iridium-specific power density of 17.9 kW g<sub>Ir</sub><sup>-1 </sup>compared to 10.4 kW g<sub>Ir</sub><sup>-1 </sup>for the commercial reference.</p>
Dataset of the paper "Numerical Study of the Optical Response of ITO-In2O3 Core-Shell Nanocrystals for Multispectral Electromagnetic Shielding"
<p>This dataset provides the raw data of the paper "Numerical Study of the Optical Response of ITO-In2O3 Core-Shell Nanocrystals for Multispectral Electromagnetic Shielding"</p>
(new version data) Probing the atomically diffuse interfaces in core-shell nanoparticles in three dimensions
<p><strong>Deciphering the three-dimensional atomic structure of solid-solid interfaces in core-shell nanomaterials is the key to understand their remarkable catalytical, optical and electronic properties. Here, we probe the three-dimensional atomic structures of palladium-platinum core-shell nanoparticles at the single-atom level using atomic resolution electron tomography. We successfully quantify the rich structural variety of core-shell nanoparticles with heteroepitaxy in 3D at atomic resolution. Instead of forming an atomically-sharp boundary, the core-shell interface is atomically diffuse with an average thickness of 4.2 Å, irrespective of the particle's morphology or crystallographic texture. We observed dissolved free Pd and Pt single atoms and sub-nanometer clusters using cryogenic electron microscopy. The high concentration of Pd in the diffusive interface is highly related to the free Pd atoms dissolved from the Pd seeds. These results advance our understanding of core-shell structures at the fundamental level, providing potential strategies into precise nanomaterial manipulation and chemical property regulation.</strong></p> <p> </p> <p>The data and source codes for the paper "Probing the atomically diffuse interfaces in core-shell nanoparticles in three dimensions" are posted below.</p> <p><strong># Repositary Contents</strong></p> <p><strong>### 1. Experiment Data</strong></p> <p>Folder: [Measured_data](./1_Measured_data)</p> <p>This folder contains denoised and aligned ADF-STEM projections and corresponding finalized tilt angles for three Pd@Pt core-shell nanoparticles. Three particles are named PB (pentagonal bipyramid shaped), EPB (elongated pentagonal bipyramid shaped) and TO (truncated octahedron shaped), respectively.</p> <p><strong>### 2. Reconstructed 3D Volume</strong></p> <p>Folder: [Final_reconstruction_volume](./2_Final_reconstruction_volume)</p> <p>This folder contains 3D tomographic reconstruction volumes of three particles. For the source code of RESIRE algorithm used in these reconstructions, please see the [source code](https://github.com/AET-MetallicGlass/Supplementary-Data-Codes/tree/master/2_RESIRE_package) of Yao Yang's paper on github.</p> <p><strong>### 3. Atom Tracing and Classification</strong></p> <p>Folder: [Tracing_and_classification](./3_Tracing_and_classification)</p> <p>This folder contains the source code to trace and classify atoms in the 3D volume.</p> <p><strong>### 4. Experimental Atomic Models</strong></p> <p>Folder: [Final_coordinates](./4_Final_coordinates)</p> <p>This folder contains the final coordinates of three nanoparticles.</p> <p><strong>### 5. Analysis of core-shell interface and others</strong></p> <p>Folder: [Analysis_of_interface](./5_Analysis_of_interface)</p> <p>This folder contains the codes to analyse the pair distribution function (PDF), the core-shell interface, the local coordination structure (PTM), the displacement and strain map of three nanoparticles.</p>
Engineering the Compositional Architecture of Core-Shell Upconverting Lanthanide-Doped Nanoparticles for Optimal Luminescent Donor in Resonance Energy Transfer: The Effects of Energy Migration and Storage
<p>Förster Resonance Energy Transfer (FRET) between single molecule donor (D) and acceptor (A) is well understood from fundamental perspective and is widely applied in biology, biotechnology, medical diagnostics and bio-imaging. However, the reliability of molecular FRET measurements can be affected by numerous artefacts which eventually hamper quantitative and reliable analysis, mostly due to issues with the donor and acceptor molecules. Lanthanide doped upconverting nanoparticles (UCNPs) have demonstrated their suitability as alternative donor species. Nevertheless, while they solved most disadvantageous features of organic donor molecules, such as photo-bleaching, spectral cross-excitation and emission bleed-through, the fundamental understanding and practical realizations of bio-assays with UCNP donors remain challenging. Among others, the actual donor ions in individual donor UCNPs are the numerous activator ions randomly distributed in the nanoparticle at various distances to acceptors anchored on the nanoparticle surface. Further, the power dependent, complex energy transfer upconversion and energy migration between sensitizing and activating lanthanide ions within UCNPs complicate the decay based analysis of <strong><em>D</em></strong>-<strong><em>A</em></strong> interaction. In this work, the assessment of designed virtual core-shell nanoparticle (VNP) models led us to the new designs of UCNPs, such as …@Er, Yb@Er, Yb@YbEr, which were experimentally evaluated as donor nanoparticles and compared to the simulations. Moreover, the specific properties of lanthanide-based upconversion motivated us to analyze not only steady-state luminescence and luminescence decay responses of both the UNCP donor and the sensitized acceptor, but also the effects of their luminescence rise kinetics upon RET was discussed in newly proposed disparity measurements. The presented studies help to understand the role of energy-transfer and energy migration between lanthanide ion dopants (due to their concentration and spatial distribution) and how the architecture of core-shell UCNPs affects their performance as FRET donors to organic acceptor dyes.</p>
Core-shell structured chitosan-polyethylenimine nanoparticles for gene delivery: Improved stability, cellular uptake, and transfection efficiency
<p>Gene therapy has emerged as a promising treatment option for various acquired and inherited diseases. The delivery of nucleic acids relies on so-called vectors that condense and encapsulate their cargo, generating stable nano-sized particles. Especially non-viral gene delivery systems are of increasing interest. However, accomplishing therapeutic levels of transgene expression and limited tolerability of these systems remain a challenge. Therefore, we investigate in the present study the improvement of nucleic acid delivery using depolymerized chitosan – polyethylenimine DNA core complexes (dCS-PEI/DNA). These core complexes are further entrapped into a variety of dCS-based shells, functionalized with poly(ethylene glycol) (PEG) spacers conjugated to ionic moieties (amino or carboxylate groups) and cell penetrating peptides. This modular approach allowed to evaluate the effect of the shell functional components on the physico-chemical particle characteristics and biological effects <em>in vitro</em>. The optimized ternary complex combines a core-dCS-LPEI/DNA complex with a shell consisting of dCS-PEG-COOH, which resulted in improved encapsulation of nucleic acid, accelerated cellular uptake, enhanced transfection efficiency, and superior transfection potency in human hepatoma HuH-7 cells and mouse primary hepatocytes. Effects on transgene expression are confirmed <em>in vivo</em> in wild-type mice following retrograde intrabiliary infusion. After administration to mice of only 100 ng complexed nanovector DNA, ternary complexes induce a high reporter gene signal for three days. We conclude that ternary core-shell structured particles comprising functionalized chitosan are a promising gene delivery technology for both <em>in vitro</em> as well as <em>in vivo </em>applications. The modular design will facilitate the development of chemically modified derivatives.</p>
Dataset accompanying the publication "Towards 3D determination of the surface roughness of core-shell microparticles as a routine quality control procedure by scanning electron microscopy"
<p>This dataset accompanies the following publication:</p> <p>Hülagü, D., Tobias, C., Dao, R., Komarov, P., Rurack, K., Hodoroaba, V.-D., Towards 3D determination of the surface roughness of core-shell microparticles as a routine quality control procedure by scanning electron microscopy. Sci.Rep, <span>14<span>, 17936 (2024), https://doi.org/10.1038/s41598-024-68797-7.</span></span></p> <p>It contains SEM and AFM-in-SEM images of polystyrene (PS) core particles, polystyrene-iron oxide (PS/Fe3O4) core-shell particles, and polystyrene-iron oxide-silica (PS/Fe3O4/SiO2) core-shell-shell particles. Please refer to the publication and its supporting information for more details on the acquisition and contents of the dataset, as well as the GitHub repository at https://github.Com/denizhulagu/roughness-analysis-by-electron-microscopy.</p> <p> </p> <p>The investigated particles were produced at BAM laboratories as previously described in:</p> <p>Hülagü, D. et al. Generalized analysis approach of the profile roughness by electron microscopy with the example of hierarchically grown polystyrene–iron oxide–silica core–shell–shell particles. Adv. Eng. Mater. 24, 2101344, https://doi.org/10.1002/adem.202101344 (2022).</p> <p>Tobias, C., Climent, E., Gawlitza, K. & Rurack, K. Polystyrene microparticles with convergently grown mesoporous silica shells as a promising tool for multiplexed bioanalytical assays. ACS Appl. Mater. Interfaces 13, 207, https://dx.doi.org/10.1021/acsami.0c17940 (2020).</p>
Annealing rate as a crucial parameter controlling the photoelectrochemical properties of AuCu mosaic core-shell nanoparticles
<p>The following dataset contains research data that is the basis of the research article:</p> <p>"Annealing rate as a crucial parameter controlling the photoelectrochemical properties of AuCu mosaic core-shell nanoparticles"</p> <p>Contents of the package are the following:</p> <p>a) Linear voltammetry carried out in 0.1 M NaOH for 1F-AuCuTiND, 1F-TiND, 1S-AuCuTiND, 1S-TiND, 4F-AuCuTiND, 4S-AuCuTiND</p> <p>b) Electrochemical impedance spectroscopy measurement for 1F-AuCuTiND, 1F-TiND, 1S-AuCuTiND, 1S-TiND</p> <p>c) Experimental results of UV-vis absorbance for 1F-AuCuTiND, 1S-AuCuTiND, 4F-AuCuTiND, 4S-AuCuTiND</p>
Data from: Toxicity and magnetometry evaluation of the uptake of core-shell maghemite-silica nanoparticles by neuroblastoma cells
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Resveratrol loaded chitosan-pectin core-shell nanoparticles as novel drug delivery vehicle for sustained release and improved antioxidant activities
<p><span>Resveratrol, chemically known as 3, 5, 4'-trihydroxy-trans-stilbene, is a natural polyphenol with promising multi-targeted health benefits. The optimal therapeutic uses of resveratrol are limited due to its poor solubility, rapid metabolism and low bioavailability. To address the issues, we have encapsulated resveratrol inside the nanosized core made of chitosan and coated this core with pectin - shell in order to fabricate a drug delivery vehicle which can entrap resveratrol for a longer period of time. The core - shell nanoparticles fabricated in this way were characterized with the help of Fourier Transform Infrared Spectrometer (FTIR), Field Emission Scanning Electron Microscope (FESEM), Field Emission Transmission electron microscopy/Selected Area Electron Diffraction (FETEM/SAED), High-Resolution Transmission Electron Microscope (HRTEM)), Dynamic Light Scattering (DLS) and Zeta Potential measurements. In vitro drug release study showed the ability of the core-shell nanoparticles to provide sustained release of resveratrol for almost 30 hours. The release efficiency of the drug was found to be pH dependent and a sequential control over drug release can be obtained varying the shell thickness. The resveratrol encapsulated in a nanocarrier was found to have a better in vitro antioxidant activity than free resveratrol as determined by DPPH radical scavenging method. This work finally offers a novel nano-based drug delivery system.</span></p>
"Fruity" Dye-based Fluorescent Nanoparticles (dFONs): A Fully Organic Counterpart of Alloy and Core-Shell Metallic Nanoparticles. Tuning Topology to Maximize Nano-interfacial Promoted Fluorescence Enhancement
<p>Data set related to the production of the figures in the article "“Fruity” Dye-based Fluorescent Nanoparticles (dFONs): A Fully Organic Counterpart of Alloy and Core-Shell Metallic Nanoparticles. Tuning Topology to Maximize Nano-interfacial Promoted Fluorescence Enhancement" by Kurek et al.</p> <p> </p> <p>The data are in txt, lif and opju format, organised by figure and sub-figures and compressed. </p>
Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures
<p>The data and source codes for the paper [H.J., D.H.W., T.L., Y.K., C.J., J.L., H.B., A. J. P., W.T., C.O., P.E., Y.-L.L., S.R., S.W.H., and Y.Y., "Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures", <em>Nat. Commun.</em> <strong>13</strong>, 5957 (2022)] are posted below.</p> <p> </p> <p>Nanomaterials with core-shell architectures are prominent examples of strain-engineered materials. The lattice mismatch between the core and shell materials can cause strong interface strain, which affects the surface structures. Therefore, surface functional properties such as catalytic activities can be designed by fine-tuning the misfit strain at the interface. To precisely control the core-shell effect, it is essential to understand how the surface and interface strains are related at the atomic scale. Here, we elucidate the surface-interface strain relations by determining the full 3D atomic structure of Pd@Pt core-shell nanoparticles at the single-atom level via atomic electron tomography. Full 3D displacement fields and strain profiles of core-shell nanoparticles were obtained, which revealed a direct correlation between the surface and interface strain. The strain distributions show a strong shape-dependent anisotropy, whose nature was further corroborated by molecular statics simulations. From the observed surface strains, the surface oxygen reduction reaction activities were predicted. These findings give a deep understanding of structure-property relationships in strain-engineerable core-shell systems, which can lead to direct control over the resulting catalytic properties.<br> <br> </p> <p>1. Raw experimental tilt series images for Particle 1 and Particle 2 (Raw tilt series images.zip).</p> <p>2. Denoised and aligned tilt series images for Particle 1 and Particle 2 (Finalized tilt series images.zip).</p> <p>3. Finalized tilt angles for Particle 1 and Particle 2 (Finalized tilt angles.zip).</p> <p>4. 3D tomographic reconstruction for Particle 1 and Particle 2 (Final reconstruction.zip).</p> <p>5. Final atomic structure for Particle 1 and Particle 2 (Final atomic structure.zip).</p> <p>6. Indices of surface Pd atoms for Particle 1 and Particle 2 (Indices of surface Pd.zip).</p> <p>7. Source codes for the assignment of atomic coordinates, displacement/strain calculation and ORR activity calculation (Code_PdPt.zip).</p> <p> </p> <p>If you use any of the above data or source codes in your publications and/or presentations, our paper should be properly cited: H.J., D.H.W., T.L., Y.K., C.J., J.L., H.B., A. J. P., W.T., C.O., P.E., Y.-L.L., S.R., S.W.H., and Y.Y., "Direct strain correlations at the single-atom level in three-dimensional core-shell interface structures", <em>Nat. Commun.</em> <strong>13</strong>, 5957, (2022).<br> <br> If you have any questions regarding the above data or source codes, please contact Yongsoo Yang, Department of Physics, Korea Advanced Institute of Science and Technology (KAIST), Daejeon 34141, Korea. Email: <a href="mailto:yongsoo.yang@kaist.ac.kr">yongsoo.yang@kaist.ac.kr</a></p>
Resveratrol loaded chitosan-pectin core-shell nanoparticles as novel drug delivery vehicle for sustained release and improved antioxidant activities
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Thermal properties of Ag@Ni core-shell nanoparticles_experimental dataset
<p>This file contains the raw unprocessed experimental data for the results published in Vít Vykoukal et al., Thermal properties of Ag@Ni core-shell nanoparticles, Calphad, Volume 69, June 2020, 10174.</p>
NIR-light activated core-shell electrospun Drug Delivery Studies]
<p>Drug Delivery Studies of NIR-light activated core-shell electrospun</p>
NIR-light activated core-shell electrospun [Cell Studies]
<p>Cell Studies of NIR-light activated core-shell electrospun</p>
NIR-light activated core-shell electrospun [Photothermal Studies]
<p>Photothermal Studies of NIR-light activated core-shell electrospun.</p>
NIR-light activated core-shell electrospun [Structural Characterization]
<p>Structural Characterization of NIR-light activated core-shell electrospun nanofibers.</p>
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These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
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International Brain Laboratory public data
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OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.