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Search results for: AB-INITIO SIMULATIONS, EDGE-RICH DIAMOND/GRAPHENE NANOSTRUCTURES, ELECTRON FIELD EMISSION, KELVIN PROBE FORCE MICROSCOPY, NANOSCOPIC CROSS-SECTIONAL ANALYSIS
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Stable Field Electron Emission and Plasma Illumination from Boron and Nitrogen Co‐Doped Edge‐Rich Diamond‐Enhanced Carbon Nanowalls
PublicationSuperior field electron emission (FEE) characteristics are achieved in edge-rich diamond-enhanced carbon nanowalls (D-ECNWs) grown in a single-step chemical vapor deposition process co-doped with boron and nitrogen. The structure consists of sharp, highly conductive graphene edges supplied by a solid, diamond-rich bottom. The Raman and transmission electron microscopy studies reveal a hybrid nature of sp3-diamond and sp2-graphene...
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Robert Bogdanowicz dr hab. inż.
PeopleRobert Bogdanowicz received his Ph.D. degree with honours in Electronics from the Gdansk University of Technology. He worked as a post-doc researcher in Ernst-Moritz-Arndt-Universität Greifswald Institut für Physik. He has initiated optical emission imaging of muti-magnetron pulsed plasma and contributed to the development of antibacterial implant coatings deposited by high-power impulse magnetron sputtering. He moved back to...
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An ab initio study of the excited states of the vinoxy radical
PublicationMetodą ab initio obliczone zostały powierzchnie energii potencjalnej oraz radialne sprzężenia nieadiabatyczne. Rozpatrzono podprzestrzeń dwóch aktywnych kątów zaangażowanych w proces fotodysocjacji. Opracowany został schemat kwaziadiabatyczny w sąsiedztwie przecięcia stożkowego. Przedyskutowano niektóre konsekwencje możliwego mechanizmu fotodysocjacji winoksylu z różnych ścieżek formacji.
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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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Electronic structure and charge distribution in DyBa2Cu3O7: The ab initio approach
PublicationW pracy wykonano obliczenia kwantowomechaniczne struktury elektronowej nadprzewodzącego materiału DyBa2Cu3O7 (Dy123) metodą FP-LAPW (full potential - linearized augmented plane wave) w ramach formalizmu DFT (density functional theory) stosując przybliżenie GGA (generalized gradient approximation). Ze względu na silne oddziaływania korelacyjne elektronów 4f w atomie Dy zastosowano dodatkowo poprawkę kulombowską U w ramach modelu...
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Comparative study of donor-induced quantum dots in Si nano-channels by single-electron transport characterization and Kelvin probe force microscopy
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The ab initio calculations of single nitrogen-vacancy defect center in diamond.
PublicationW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio'' struktury elektronowej defektu azot-wakans w diamencie. Do obliczeń wykorzystano model złożony z 63 atomów. Otrzymane wyniki zostały porównane z wcześniejszymi pracami teoretycznymi i doświadczalnymi.
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Application of dynamic impedance spectroscopy to scanning probe microscopy.
PublicationDynamic impedance spectroscopy, designed for measuring nonstationary systems, was used in combination with scanning probe microscopy. Using this approach, impedance mapping could be carried-out simultaneously with topography scanning. Therefore, correlation of electrical properties with particular phases of an examined sample was possible. The sample used in this study was spheroidal graphite cast iron with clearly defined phases...
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Boron doped Nanocrystalline Diamond-Carbon Nanospike Hybrid Electron Emission Source
PublicationElectron emission signifies an important mechanism facilitating the enlargement of devices that have modernized large parts of science and technology. Today, the search for innovative electron emission devices for imaging, sensing, electronics, and high-energy physics continues. Integrating two materials with dissimilar electronic properties into a hybrid material is an extremely sought-after synergistic approach envisioning a...
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Sylwester Kaczmarek dr hab. inż.
PeopleSylwester Kaczmarek received his M.Sc in electronics engineering, Ph.D. and D.Sc. in switching and teletraffic science from the Gdansk University of Technology, Gdansk, Poland, in 1972, 1981 and 1994, respectively. His research interests include: IP QoS and GMPLS and SDN networks, switching, QoS routing, teletraffic, multimedia services and quality of services. Currently, his research is focused on developing and applicability...
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Focused ion beam-based microfabrication of boron-doped diamond single-crystal tip cantilevers for electrical and mechanical scanning probe microscopy
PublicationIn this paper, the fabrication process and electromechanical properties of novel atomic force microscopy probes utilising single-crystal boron-doped diamond are presented. The developed probes integrate scanning tips made of chemical vapour deposition-grown, freestanding diamond foil. The fabrication procedure was performed using nanomanipulation techniques combined with scanning electron microscopy and focused ion beam technologies....
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Solvent Exchange around Aqueous Zn(II) from Ab Initio Molecular Dynamics Simulations
PublicationHydrated zinc(II) cations, due to their importance in biological systems, are the subject of ongoing research concerning their hydration shell structure and dynamics. Here, ab initio molecular dynamics (AIMD) simulations are used to study solvent exchange events around aqueous Zn2+, for which observation in detail is possible owing to the considerable length of the generated trajectory. While the hexacoordinated Zn(H2O)62+ is the...
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Reconstruction of dopant vertical position from Kelvin probe force microscope images
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Scanning electron microscopy (SEM) images of boron-doped diamond thin films at poly(lactic acid)
Open Research DataThe dataset contains the photos obtained by scanning electron microscope(SEM), revealing the surface morphology and cross-section of boron-doped diamond electrodes on commercially available graphene-doped polylactide acid. The boron doping level expressed as the [B]/[C] ratio in the gas phase for these studies was 500 and 10,000 ppm. The top views of...
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Enhanced boron doping of thin diamond films grown in deuterium-rich microwave plasma
PublicationThe boron-doped diamond thin films were growth in deuterium rich microwave plasma in CVD process. The mechanism of influence of plasma composition on boron doping level was studied using optical emission spectroscopy. Deuterium rich plasma results in an increased dissociation of B2H6 precursor and intense boron-radicals' production. In consequence, a higher doping level of diamond films was observed by means of Laser Induced Breakdown...
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Limonene: electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, electron scattering, He(I) photoelectron spectroscopy and ab initio calculations
PublicationZbadano limonen metodami spektroskopii absorpcyjnej, elektronowej, fotojonizacyjnej. Wyniki porównano z obliczeniami ab initio. Otrzymano strukturę wibracyjną molekuły.
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Ab Initio Study of the Electronic Spectrum of 7-Hydroxyquinoline
PublicationThe electronic spectrum of 7-hydroxyquinoline has been studied by using ab initio Multi-State Multi-Reference Møller-Plesset Second-Order Perturbation Theory (MSMRMP2). The energy range up to 6.5 eV is taken into consideration. The lowest π–π* transition is calculated to have an energy of 3.65 eV in good agreement with experimental data. Several other π–π* transitions are predicted to have excitation energies of 4.93, 5.20, 5.47,...
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The exemplary Kelvin probe microscopy studies of sensitized austenitic stainless steels
Open Research DataThe dataset summarizes the results of imaging the surface potential distribution using the Kelvin probe scanning technique. Due to the fact that the potential measured in this way is proportional to the electrochemical potential of metals or intermetallic phases, it is possible to assess the nobility differences of various alloy components. In the case...
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Electrical characterization of diamond/boron doped diamond nanostructures for use in harsh environment applications
PublicationThe polycrystalline boron doped diamond (BDD) shows stable electrical properties and high tolerance for harsh environments (e.g. high temperature or aggressive chemical compounds) comparing to other materials used in semiconductor devices. In this study authors have designed electronic devices fabricated from non-intentionally (NiD) films and highly boron doped diamond structures. Presented semiconductor devices consist of highly...
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Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublicationThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
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3D Hierarchical Boron-Doped Diamond-Multilayered Graphene Nanowalls as an Efficient Supercapacitor Electrode
PublicationSynthesis of stable hybrid carbon nanostructure for high-performance supercapacitor electrode with long life-cycle for electronic and energy storage devices is a real challenge. Here, we present a one-step synthesis method to produce conductive boron-doped hybrid carbon nanowalls (HCNWs), where sp2-bonded graphene has been integrated with and over a three-dimensional curved wall-like network of sp3-bonded diamond. The spectroscopic...
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Theoretical study of the photoelectron spectrum of ethyl formate: Ab initio and density functional theory investigation
PublicationThe first ionization energy and associated photoelectron spectrum of ethyl formate are investigated with quantum chemistry calculations. The geometries, harmonic vibrational frequencies and first ionization energy are computed at the Hartree-Fock (HF) and at the second order Moller-Plesset perturbation theory (MP2). Moreover, accurate ionization energies are obtained with the Coupled-Cluster theory including singles and doubles...
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Identification of intermetallic phases in the structure of austenitic steel with use of Scanning Kelvin Probe Microscopy
Open Research DataDelta ferrite is formed in austenitic steels during the solidification of the alloy and its welds. It can also occur as a stable phase in any temperature range in high-alloy austenitic-ferritic steels. Depending on the amount, it can change into gamma and sigma phases and into ferrite with variable chromium content. The main role of delta ferrite in...
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Scanning electron microscopy (SEM) images of the boron-dopied diamond surfaces
Open Research DataThe dataset contains the scanning electron micrographs (SEM), revealing the surface morphology of diamond electrodes on different substrates. The diamond surface is characterized by an aggregation of crystals that do not form a continuous layer.
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Scanning electron microscopy (SEM) images of the boron-dopied diamond surfaces
Open Research DataThe dataset contains the scanning electron micrographs (SEM), revealing the surface morphology of diamond electrodes on silicon substrates. The diamond surface is characterized by ultra-crystalline diamonds obtained by CVD synthesis.
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Elastic scattering of electrons by water: An ab initio study
PublicationIn this work we devise a theoretical and computational method to compute the elastic scattering of electrons from a non-spherical potential, such as in the case of molecules and molecular aggregates. Its main feature is represented by the ability of calculating accurate wave functions for continuum states of polycentric systems via the solution of the Lippmann-Schwinger equation, including both the correlation effects and multi-scattering...
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Influence of meniscus shape in the cross sectional plane on the knee contact mechanics
PublicationWe present a three dimensional finite element analysis of stress distribution and menisci deformation in the human knee joint. The study is based on the Open Knee model with the geometry of the lateral meniscus which shows some degenerative disorders. The nonlinear analysis of the knee joint under compressive axial load is performed. We present results for intact knee, knee with partial and complete radial posterior meniscus root...
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Paweł Możejko dr hab.
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Application of Dynamic Impedance Spectroscopy to Scanning Probe Microscopy
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Enhancing capabilities of Atomic Force Microscopy by tip motion harmonics analysis
PublicationMotion of a tip used in an atomic force microscope can be described by the Lennard-Jones potential, approximated by the van der Waals force in a long-range interaction. Here we present a general framework of approximation of the tip motion by adding three terms of Taylor series what results in non-zero harmonics in an output signal. We have worked out a measurement system which allows recording of an excitation tip signal and its...
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Broadening the scope of measurement and analysis of vibrations of an organ pipe employing intensity probe, simulations, and highspeed camera
PublicationThis paper shows an integrated approach to measure, analyze, and model phenomena occurring in an organ pipe driven by pressurized air. The aim of this paper is two-fold, i.e., to measure the pressure signal and the intensity field around the mouth by means of an intensity probe and to visualize and observe the motion of the air jet, which represents the excitation mechanism of the system. This is realized through two techniques,...
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA
Open Research DataIn this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....
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The effect of boron concentration on the electrical, morphological and optical properties of boron-doped nanocrystalline diamond sheets: Tuning the diamond-on-graphene vertical junction
PublicationIn this paper, the effect of boron doping on the electrical, morphological and structural properties of free-standing nanocrystalline diamond sheets (thickness ~ 1 μm) was investigated. For this purpose, we used diamond films delaminated from a mirror-polished tantalum substrate following a microwave plasma-assisted chemical vapor deposition process, each grown with a different [B]/[C] ratio (up to 20,000 ppm) in the gas phase....
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Ab initio elasticity of chalcopyrites
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Growth and Isolation of Large Area Boron‐Doped Nanocrystalline Diamond Sheets: A Route toward Diamond‐on‐Graphene Heterojunction
PublicationMany material device applications would benefit from thin diamond coatings, but current growth techniques, such as chemical vapor deposition (CVD) or atomic layer deposition require high substrate and gas‐phase temperatures that would destroy the device being coated. The development of freestanding, thin boron‐doped diamond nanosheets grown on tantalum foil substrates via microwave plasma‐assisted CVD is reported. These diamond...
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Excess Electron Attachment to Disulfide-Bridged l,l-Cystine. An ab Initio Study
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THE PERFORMANCE OF SELECTED AB INITIO METHODS IN ESTIMATING ELECTRON BINDING ENERGIES OF SUPERHALOGEN ANIONS
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The scanning electron microscopy (SEM) studies of heavy boron-doped diamond oxidation under high-temperature
Open Research DataThe dataset contains the results of scanning electron microscopy (SEM) images of heavy boron-doped diamond (BDD) electrodes subjected to high-temperature oxidation in a furnace at 600 Celsius. The micrographs reveal the material decomposition of BDD grains due to high temperature.
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3D Acoustic Field Intensity Probe Design and Measurements
PublicationThe aim of this paper is two-fold. First, some basic notions on acoustic field intensity and its measurement are shortly recalled. Then, the equipment and the measurement procedure used in the sound intensity in the performed research study are described. The second goal is to present details of the design of the engineered 3D intensity probe, as well as the algorithms developed and applied for that purpose. Results of the intensity...
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Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublicationThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
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Charge distribution and magnetic interactions in PrBa2Cu3O7 with substitutional defects and oxygen disorder: the ab initio approach
PublicationW artykule zaprezentowano rezultaty kwantowomechanicznych obliczeń ''ab initio: struktury elektronowej układu PrBa2Cu3O7 zawierającego defekty substytucyjne (Pr_Ba) w podsieci barowo-tlenowej oraz wykazującego zaburzoną stechiometrię tlenową (O5). Badane defekty są odpowiedzialne za redystrybucję ładunku w układzie. Defekty Pr_Ba generują silnie zlokalizowane momenty magnetyczne, które oddziałują głównie na płaszczyzny miedziowo-tlenowe.
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JOURNAL OF ELECTRON MICROSCOPY
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Cross-sectional imaging of materials structure using PS-OCT
PublicationOptical low-coherence tomography is a measurement technique for non-contact and non-destructive investigation of materials inner structure. Nowadays, this method is highly applied in medical treatment especially in dermatology and ophthalmology. During our research we have developed an optical low-coherence tomography system with polarization state analysis for structure examination of a broad range of technical materials. In this...
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Optimum number of actuators to minimize the cross-sectional area of prestressable cable and truss structures
PublicationThis paper describes a new computational method for determining the optimum number of actuators to design the optimal and economic cross-sectional area of pin-jointed assemblies based on the conventional force method. The most active members are selected to be prestressed to redistribute stress in the whole structure, resulting in regulating the internal force of bars that face high stress. Reducing stress in critical members allows...
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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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Mechanical analysis of eccentric defected bilayer graphene sheets considering the van der Waals force
PublicationIn this article, we have tried to simulate nonlinear bending analysis of a double-layered graphene sheet which contains a geometrical imperfection based on an eccentric hole. The first-order shear deformation theory is considered to obtain the governing equations. Also, the nonlinear von Kármán strain field has been assumed in order to obtain large deformations. Whereas the double-layered graphene sheet has been considered, the...
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Scanning Probe Microscopy in Electrochemistry and Materials Science
e-Learning CoursesProwadzący: Prof. Jacek LIPKOWSKI z University of Guelph, Ontario, Canada. Kurs zorganizowany dla doktorantów Wydziału Chemicznego Politechniki Gdańskiej. Dostęp do kursu po kontakcie z administratorem.
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Ab initio Structure Determination of Mg10Ir19B16
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Ab initio Structure Determination of Mg10Ir19B16
PublicationOkreślono strukturę krystalograficzną nowego, nie-centrosymetrycznego nadprzewodzącego związku chemicznego, mg10ir19b16. Została zastosowana cała gama technik eksperymentalnych: dyfrakcja elektronowa, proszkowa dyfrakcja promieniowania rentgenowskiego, mikroskopia elektronowa wysokiej rozdzielczości, itd. Określenie struktury krystalograficznej było skrajnie trudne ponieważ jest to nowy, nieznany dotąd typ struktury krystalicznej,...