Search results for: ATOMIC STRUCTURE
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Adsorption onto zeolites: molecular perspective
Publication2D minerals are among key elements of advanced systems, but the need for understanding their interactions/reactions with materials and systems in which they are involved necessitates tracking their molecular and atomic monitoring. Zeolitic structures are microporous materials formed in the nature through volcanic activities or synthesis. Because of their outstanding physicochemical properties like cation exchange capacity and excellent...
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Thermal Transitions and Structural Characteristics of Poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) Polypseudorotaxane and Polyrotaxane Thin Films
PublicationHerein, we report the thermal transitions and structural properties of poly(3,4-ethylenedioxythiophene/cucurbit[7]uril) pseudopolyrotaxane (PEDOT∙CB7-PS) and polyrotaxane (PEDOT∙CB7-PR) thin films compared with those of pristine PEDOT. The structural characteristics were investigated by using variable-temperature spectroscopic ellipsometry (VTSE), differential scanning calorimetry (DSC), X-ray diffraction (XRD) and atomic force...
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Correlations of structural, thermal and electrical properties of sodium doped complex borophosphosilicate glass
PublicationBorophosphosilicate glasses with varying sodium ion concentrations were investigated for their, structural, thermal, and electrical properties. All the obtained glasses were transparent except the glass with the highest sodium content, which exhibited translucency due to inhomogeneities. Increasing sodium content led to reduced boron and silicon content while maintaining a constant B/Si ratio, indicating progressive depolymerization...
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Noncentrosymmetric Triangular Magnet CaMnTeO6: Strong Quantum Fluctuations and Role of s0 versus s2 Electronic States in Competing Exchange Interactions
PublicationNoncentrosymmetric triangular magnets offer a unique platform for realizing strong quantum fluctuations. However, designing these quantum materials remains an open challenge attributable to a knowledge gap in the tunability of competing exchange interactions at the atomic level. Here, a new noncentrosymmetric triangular S = 3/2 magnet CaMnTeO6 is created based on careful chemical and physical considerations. The model material...
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Shape memory thin films of Polyurethane: Does graphene content affect the recovery behavior of Polyurethane nanocomposites?
PublicationThin nanocomposite films of polyurethane have received remarkable attention due to their shape memory properties. As most of the reports focus on the beneficial aspects of the presence of nanofillers such as graphene nanoplatelets (GNPs) introduced into shape memory polymers, some research results reveal the opposite trend. The polyether/polyester-based polyurethane was synthesized through a condensation polymerization and the...
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Morphology, Thermo-Mechanical Properties and Biodegradibility of PCL/PLA Blends Reactively Compatibilized by Different Organic Peroxides
PublicationReactive blending is a promising approach for the sustainable development of bio-based polymer blends and composites, which currently is gaining more and more attention. In this paper, biodegradable blends based on poly(ε-caprolactone) (PCL) and poly(lactic acid) (PLA) were prepared via reactive blending performed in an internal mixer. The PCL and PLA content varied in a ratio of 70/30 and 55/45. Reactive modification of PCL/PLA...
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Colvolutional calibration of AFM probe
Open Research DataAtomic force microscopy is based on the interaction of the examined surface with a probe of a pyramidal shape, tipped with a sharp end with a radius of curvature ranging from single nanometers to hundreds of nanometers. The resolution of the obtained image is of course dependent on the above-mentioned geometric size, and the resulting image is a convolutional...
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Low-Coherence Interferometric Fiber-Optic Sensors with Potential Applications as Biosensors
PublicationFiber-optic Fabry-Pérot interferometers (FPI) can be applied as optical sensors, and excellent measurement sensitivity can be obtained by fine-tuning the interferometer design. In this work, we evaluate the ability of selected dielectric thin films to optimize the reflectivity of the Fabry-Pérot cavity. The spectral reflectance and transmittance of dielectric films made of titanium dioxide (TiO2) and aluminum oxide (Al2O3) with...
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Chemical-Assisted Mechanical Lapping of Thin Boron-Doped Diamond Films: A Fast Route Toward High Electrochemical Performance for Sensing Devices
PublicationThere is an urgent need for an effective and economically viable increase in electrochemical performance of boron-doped diamond (BDD) electrodes that are used in sensing and electrocatalytic applications. Specifically, one must take into consideration the electrode heterogeneity due to nonhomogenous boron-dopant distribution and the removal of sp2 carbon impurities saturating the electrode, without interference in material integrity....
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Electronic conductivity in the SiO2-PbO-Fe2O3 glass containing magnetic nanostructures
PublicationThe linear impedance spectra of iron–silicate–lead glass samples were measured in the frequency range from 1 MHz to 1 MHz and in the temperature range from 153 K to 423 K. The structure was investigated by means of XRD and atomic force microscopy. Local electrical and magnetic properties of the samples were tested with the aid of electrostatic force microscopy (EFM) and magnetic force microscopy (MFM). The obtained results show...
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Computational analysis of substituent effects on proton affinity and gas-phase basicity of TEMPO derivatives and their hydrogen bonding interactions with water molecules
PublicationThe study investigates the molecular structure of 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO) and its derivatives in the gas phase using B3LYP and M06-2X functional methods. Intermolecular interactions are analyzed using natural bond orbital (NBO) and atoms in molecules (AIM) techniques. NO2-substituted TEMPO displays high reactivity, less stability, and softer properties. The study reveals that the stability of TEMPO derivatives...
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Electrochemical cobalt oxidation in chloride media
PublicationThe green transition, despite recent advances in cobalt-free battery technologies, is still highly dependent on the availability of critical cobalt-based materials. Consequently, there has been increasing interest towards the development of new methods that maximize critical metals recovery from industrial hydrometallurgical solutions. In the current study, direct anodic oxidation of cobalt species from cobalt chloride solutions...
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Low-Coherence Interferometric Fiber-Optic Sensors with Potential Applications as Biosensors
PublicationFiber-optic Fabry-Pérot interferometers (FPI) can be applied as optical sensors, and excellent measurement sensitivity can be obtained by fine-tuning the interferometer design. In this work, we evaluate the ability of selected dielectric thin films to optimize the reflectivity of the Fabry-Pérot cavity. The spectral reflectance and transmittance of dielectric films made of titanium dioxide (TiO2) and aluminum oxide (Al2O3) with...
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Highly Occupied Surface States at Deuterium-Grown Boron-Doped Diamond Interfaces for Efficient Photoelectrochemistry
PublicationPolycrystalline boron-doped diamond is a promising material for high-power aqueous electrochemical applications in bioanalytics, catalysis, and energy storage. The chemical vapor deposition (CVD) process of diamond forma-tion and doping is totally diversified by using high kinetic energies of deu-terium substituting habitually applied hydrogen. The high concentration of deuterium in plasma induces atomic arrangements and steric...
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Marek Czachor prof. dr hab.
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Methods for Elucidation of DNA-Anticancer Drug Interactions and Their Applications in the Development of New Drugs
PublicationDNA damaging agents including anthracyclines, camptothecins and platinum drugs are among most frequently used drugs in the chemotherapeutic routine. Due to their relatively low selectivity for cancer cells, administration is associated with adverse side effects, whereas the inherent genotoxicity of these drugs is associated with risk of developing secondary cancers. Development of new drugs, which could be spared of these drawbacks...
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Emerging oxidized and defective phases in low-dimensional CrCl3
PublicationTwo-dimensional (2D) magnets such as chromium trihalides CrX3 (X ¼ I, Br, Cl) represent a frontier for spintronics applications and, in particular, CrCl3 has attracted research interest due its relative stability under ambient conditions without rapid degradation, as opposed to CrI3. Herein, mechanically exfoliated CrCl3 flakes are characterized at the atomic scale and the electronic structures of pristine, oxidized, and defective...
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Optical and photocatalytic properties of rare earth metal-modified ZnO quantum dots
PublicationA series of novel ZnO quantum dots modified with rare earth metals was successfully prepared by a simple sol-gel approach. The effects of types (Eu, Er, Tb, Yb, Ho, La) and amounts (from 0.09 to 0.45 mmol) of lanthanides on the optical properties, structural characterization and photocatalytic activity of ZnO/RE QDs were systematically investigated. The X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), Fourier transform...
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The ONETEP linear-scaling density functional theory program
PublicationWe present an overview of the ONETEP program for linear-scaling density functional theory (DFT) calculations with large basis set (planewave) accuracy on parallel computers. The DFT energy is computed from the density matrix, which is constructed from spatially localized orbitals we call Non-orthogonal Generalized Wannier Functions (NGWFs), expressed in terms of periodic sinc (psinc) functions. During the calculation, both the...
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The optimization of enzyme immobilization at Au-Ti nanotextured platform and its impact onto the response towards glucose in neutral media
PublicationThe market of non-invasive glucose sensors is drastically growing due to increasing number of people suffering from diabetes. Therefore, there is a significant need for any improvement in the field of biosensors that can be used for monitoring glucose level in human body. In recent years the emphasis is put onto the modification of electrode material with enzymes possessing recognition centre specific towards particular molecules....
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Self-organized multilayered graphene-boron doped diamond hybrid nanowalls for high performance electron emission devices
PublicationCarbon nanomaterials like nanotubes, nanoflakes/nanowalls and graphene have been used as electron sources due to their superior field electron emission (FEE) characteristics. Nevertheless, these materials show poor stability and a short lifetime, preventing them from being used in practical device applications. The intention of this study was to find an innovative nanomaterial, possessing both high robustness and reliable FEE behavior....
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Nitrogen-Incorporated Boron-Doped Nanocrystalline Diamond Nanowires for Microplasma Illumination
PublicationThe origin of nitrogen-incorporated boron-doped nanocrystalline diamond (NB-NCD) nanowires as a function of substrate temperature (Ts) in H2/CH4/B2H6/N2 reactant gases is systematically addressed. Because of Ts, there is a drastic modification in the dimensional structure and microstructure and hence in the several properties of the NB-NCD films. The NB-NCD films grown at low Ts (400 °C) contain faceted diamond grains. The morphology...
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Structural investigations of the Al2O3 ultra thin films
Open Research DataUltra-thin layers of Al2O3 were deposited by atomic layer deposition (ALD) (Beneq TFS 200 ALD system). This method provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. Samples with a thickness of 2...
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Sol-gel derived TeO2:RE powders
Open Research DataTellurium dioxide powders doped by Europium or Dysprosium were prepared by sol-gel method. Samples were annealed in ix of Ar and O2 atomosphere at 600 degrees. Presence of rare earth dopants and Te4+ phase was confirmed by X-Ray Photoemission Spectroscopy method (XPS). For XPS measurements samples with 1 atomic % and 5 atomic % of dopand were selected.
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The AFM micrographs of isotropic etching silicon substrates (111)
Open Research DataThe DataSet contains the atomic force microscope images of isotropic etching silicon substrates (111). The silicon wafers were etched in a mixture of nitric acid, hydrofluoric acid, and acetic acid in the ratio of 40:1:15. The soaking time for the substrates was from 20 to 90 seconds
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublicationThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Green porous benzamide-like nanomembranes for hazardous cations detection, separation, and concentration adjustment
PublicationGreen biomaterials play a crucial role in the diagnosis and treatment of diseases as well as health-related problem-solving. Typically, biocompatibility, biodegradability, and mechanical strength are requirements centered on biomaterial engineering. However, in-hospital therapeutics require an elaborated synthesis of hybrid and complex nanomaterials capable of mimicking cellular behavior. Accumulation of hazardous cations like...
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The AFM micrographs of V2O5 single crystals
Open Research DataThe DataSet contains the atomic force microscope images of the surface of V2O5 single crystals. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The As-prepared films were deposited on a quartz glass substrate and were annealing at 600°C under synthetic air.
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Chemical investigation of the Al2O3 ultra-thin films
Open Research DataUltra-thin layers of oluminum oxide (Al2O3) were deposited by ALD method. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. Samples with a thickness of 2 and 8 nm of alumina...
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The AFM micrographs of vanadium oxides thin films obtained at 800°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on a silicon substrate and vanadium thin films were obtained by annealing as-prepared films at...
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The AFM micrographs of vanadium oxides thin films obtained at 1200°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 400°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 600°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of of vanadium oxides thin films obtained at 300°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxide thin films obtained at 100°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 150°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films obtained at 200°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films deposited on quartz glass - the influence of the thickness of the thin film on its morphology
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The thin films with different thicknesses (1, 2 or 3 AsP layers) were deposited on a quartz glass substrate and were...
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The AFM micrographs of vanadium oxides thin films obtained at 450°C
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The sol was deposited on quartz glass and silicon substrate and vanadium thin films were obtained by annealing as-prepared...
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The AFM micrographs of vanadium oxides thin films deposited on silicon - the influence of the thickness of the film on morphology
Open Research DataThe DataSet contains the atomic force microscope images of the surface of vanadium oxide thin films. The thin films were obtained by the sol-gel method. The information about sol synthesis is described in the Journal of Nanomaterials. The thin films with different thicknesses (1, 2 or 3 AsP layers) were deposited on a silicon substrate and were annealing...
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Electron impact fragmentation of pyrrole molecules studied by fluorescence emission spectroscopy
PublicationThe fluorescence emission spectroscopy using electron impact excitation technique was employed to study fragmentation processes of the gas phase pyrrole molecules. The following excited fragmentation species were observed by detection of their fluorescence decay: the atomic hydrogen H(n), n = 4-7 and the diatomic CH(A2Δ), CN(B2Σ+), NH(A3Π) and C2(d3Πg) fragments. These atomic and molecular products differ from those previously...
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Application of multisine nanoscale impedance microscopy to heterogeneous alloy surface investigations
PublicationIn the recent years atomic force microscopy is recognized as valuable tool for investigation of surficial features of construction materials. It concerns, among other things, studies of changes caused by such phenomena as galvanic corrosion, passivation associated with the growth of oxide layers, or sensitization of austenitic steels with the formation of carbide phases. In addition, atomic forcemicroscopy allows easy coupling...
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Quasirelativistic potential energy curves and transition dipole moments of NaRb
PublicationWe report on extensive calculations of quasi-relativistic potential energy curves and, for the first time, transition dipole moments including spin-orbit and scalar-relativistic effects of the NaRb molecule. The calculated curves of the 0+, 0-, 1, 2 and 3 molecular states correlate for large internuclear separation with the fourteen lowest atomic energies up to the Na(3s ^2S_{1/2}) + Rb(7s ^2S_{1/2}) atomic limit. Several new features...
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Depth profile of the composition of 8 nm Al2O3 thin film
Open Research Data8 nm layer of aluminum oxide (Al2O3) was deposited by ALD method on a s. Atomic layer deposition provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water. The deposition of the atomic layer was carried out at 200 °C. To investigate the profile of concenration of...
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TEM and EDX study of the Al2O3 ultra thin films
Open Research DataThe ultra-thin layers of Al2O3 were deposited on a silicon substrates. The method of atomic layer deposition (Beneq TFS 200 ALD system) was chosen as the proper method of dielectric layer deposition. This method provides precise thickness control down to a single atomic layer. The precursors used were trimethylaluminum (Sigma-Aldrich) and purified water....
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Ho2Pd1.3Ge2.7 – a ternary AlB2-type cluster glass system
PublicationWe report a successful synthesis of a ternary AlB2-type intermetallic compound. The phase purity was obtained by fine-tuning the Pd-Ge ratio out of the idealized 1-3. Attempts to synthesize an Er analogue were not successful. We discuss the instability of the Er analogue based on the atomic size ratio and also suggest that the increased stability of Ho2Pd1+xGe3−x in the Pd-rich range likely stems from a combination of atomic size...
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Open Research DataThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...
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AFM (atomic force microscopy) images of borophene after sonication of boron
Open Research DataThese data include AFM (atomic force microscopy) images of borophene obtained after sonication in aceton of boron, collected in order to estimate lateral size of the nanoflakes.
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Impedance evaluation of coatings from biobased material
PublicationThe authors propose a modification of sodium caseinate edible coating for foodstuff protection. The aim was to improve the film’s barrier properties. It was achieved by the addition of propolis, which is a natural, environmentally friendly product known from its intrinsic sealing action. In the next step, propolis-admixed sodium caseinate films were exposed to elevated temperature for 10 min. This approach was meant to improve...
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Adiabatic potential energy curves of the KRb molecule
Open Research DataAdiabatic potential energy curves (APEC) of the singlet (s) and triplet (t) Sigma+, Sigma-, Pi, and Delta electronic states have been calculated for the KRb molecule. Presented APECs correlate with 11 atomic asymptotes, starting from ground K(4s)+Rb(5s) atomic limit and ending on double-excited K(4p)+Rb(5p) atomic limit. All results of the presented...