Temat: DFT - Katalog OPAC zbiorów

Skocz do pozycji: 1.

Tytuł:: Frequency and Damping Estimation Methods - An Overview
Autorzy:: Zieliński, T. P.
Duda, K.
Powiązania:: https://bibliotekanauki.pl/articles/220581.pdf
Data publikacji:: 2011
Wydawca:: Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:: damped sinusoids
frequency estimation
damping estimation
linear prediction
subspace methods
interpolated DFT
Opis:: This overview paper presents and compares different methods traditionally used for estimating damped sinusoid parameters. Firstly, direct nonlinear least squares fitting the signal model in the time and frequency domains are described. Next, possible applications of the Hilbert transform for signal demodulation are presented. Then, a wide range of autoregressive modelling methods, valid for damped sinusoids, are discussed, in which frequency and damping are estimated from calculated signal linear self-prediction coefficients. These methods aim at solving, directly or using least squares, a matrix linear equation in which signal or its autocorrelation function samples are used. The Prony, Steiglitz-McBride, Kumaresan-Tufts, Total Least Squares, Matrix Pencil, Yule-Walker and Pisarenko methods are taken into account. Finally, the interpolated discrete Fourier transform is presented with examples of Bertocco, Yoshida, and Agrež algorithms. The Matlab codes of all the discussed methods are given. The second part of the paper presents simulation results, compared with the Cramér-Rao lower bound and commented. All tested methods are compared with respect to their accuracy (systematic errors), noise robustness, required signal length, and computational complexity.
Źródło:: Metrology and Measurement Systems; 2011, 18, 4; 505-528
0860-8229
Pojawia się w:: Metrology and Measurement Systems
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 2.

Tytuł:: Study on a novel hydroxamic acid as the collector of rhodochrosite
Autorzy:: Zhao, G.
Dai, T.
Wang, S.
Zhong, H.
Powiązania:: https://bibliotekanauki.pl/articles/110816.pdf
Data publikacji:: 2018
Wydawca:: Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:: flotation
rhodochrosite
hydroxamic acid
DFT
Opis:: A novel collector, tert-butyl benzohydroxamic acid (TBHA), was first introduced in rhodochrosite flotation. The performance of TBHA was investigated by the density functional theory (DFT) calculation along with the micro flotation test, zeta potential determination and XPS analysis, compared with benzohydroxamic acid (BHA). TBHA has stronger affinity to the mineral than BHA in terms of frontier molecular orbital, atomic net charge and bond population. The substitution of tert-butyl group on the benzene ring improves the affinity of the hydroxamic acid to the mineral. TBHA exhibits excellent collecting ability to rhodochrosite with a recovery of about 99% at a concentration of 3.89×10-4 mol/dm3 and pH 6.5. The hydroxamic acid molecules are adhered on mineral surfaces by chemical adsorption, resulting in negative shifts for the zeta potential of rhodochrosite with the presence of the collector. Chemical adsorption can be also confirmed from XPS analyses that the atomic concentration ratios of C and O to Mn on the treated mineral surfaces were increased and the binding energy of Mn3s was decreased. The experimental data achieve excellent agreement with the computational analyses.
Źródło:: Physicochemical Problems of Mineral Processing; 2018, 54, 2; 428-439
1643-1049
2084-4735
Pojawia się w:: Physicochemical Problems of Mineral Processing
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 3.

Tytuł:: Improving the carbon dioxide uptake efficiency of activated carbons using a secondary activation with potassium hydroxide
Autorzy:: Zgrzebnicki, M.
Michalczyszyn, E.
Wrobel, R. J.
Powiązania:: https://bibliotekanauki.pl/articles/778515.pdf
Data publikacji:: 2018
Wydawca:: Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:: activated carbon
activation
pore size distribution
DFT
Opis:: Secondary activation of commercial activated carbon (AC) ORGANOSORB 10-CO was carried out at 600, 700 and 800°C with mass ratios of potassium to AC (K/AC) in range 1–3. Crucial samples have shown following CO₂ uptakes and SSA – 3.90 mmol/g and 1225 m²/g, 4.54 mmol/g and 1546 m²/g, 4.28 and 1717 m²/g for pristine material and samples obtained at 700°C with K/AC = 2 and at 800°C with K/AC = 3 respectively. Last sample also indicated significant mesopore volume increase in diameter range 2–5 nm, from 0.11 to 0.24 cm3/g. CO₂ uptake increase was explained by formation of micropores up to diameter of 0.8 nm, which distribution was established from CO₂ sorption using DFT. Surface chemistry of all samples has not changed during modification, what was proven by XPS. Moreover, deeper incorporation of potassium ions into graphite at higher temperatures was observed as confirmed with EDS, XPS and XRD.
Źródło:: Polish Journal of Chemical Technology; 2018, 20, 3; 87-94
1509-8117
1899-4741
Pojawia się w:: Polish Journal of Chemical Technology
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 4.

Tytuł:: Accounts of the new aspects of nitromethane initiation reactivity
Autorzy:: Zeman, S.
Atalar, T.
Friedl, Z.
Ju, X-H.
Powiązania:: https://bibliotekanauki.pl/articles/358898.pdf
Data publikacji:: 2009
Wydawca:: Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:: DFT B3LYP methods
detonation
initiation
nitromethane
Opis:: A well-known effect of amines, and also of water, on detonation characteristics of nitromethane (NM) is discussed from the point of view of the published knowledge about the study of initiation reactivity of this nitro paraffin. It is documented that bimolecular and higher interactions during the initiation of NM are impossible. The most widespread concepts of the primary steps of this initiation, i.e. formation of aci-NM anion [CH2=NO2]— by intermolecular hydrogen transfer in the neat NM submitted to shock and formation of this anion by action of an amine, have been scrutinized by the DFT B3LYP/cc-pVTZ+ method and evaluated as thermodynamically disadvantageous. Also the 1,3-intramolecular hydrogen shift in the NM molecule was characterized as a higher-barrier process. Two favorable primary mechanisms of fission in the NM initiation and development of its detonation were investigated by DFT B3LYP/cc-pVTZ+ calculations: homolysis of C–NO2 bond in the neat NM and homolysis of N–OH bond in its aci-form. The second mentioned pathway was found to be thermodynamically the most preferable mechanism of fission. Consequently, a detonation wave of NM with admixture of amine or water has a considerably reduced reaction zone length in comparison with the detonation of neat NM. The B3LYP/6-311++G(d,p) calculations of transition states revealed that an admixture of methylamine and/or water influences the conversion of nitromethane to its aci-form, and this effect is more feasible in the case of methylamine rather than water.
Źródło:: Central European Journal of Energetic Materials; 2009, 6, 1; 119-133
1733-7178
Pojawia się w:: Central European Journal of Energetic Materials
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 5.

Tytuł:: Electronic structure, stability, and strength of Cu–NiAl alloys : experiment and DFT investigation
Autorzy:: Zarhri, Zakaryaa
Powiązania:: https://bibliotekanauki.pl/articles/2074202.pdf
Data publikacji:: 2022
Wydawca:: Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:: mechanical properties
electronic structure
DFT study
Cu-doped nickel aluminide
formation energy
Opis:: In this study, the copper doping effect on the NiAl structural stability, strength, and electronic structure was investigated. The samples were prepared using induction melting at 2073 K. This material presents good mechanical and physical properties such as high-temperature strength, fatigue or impact, and corrosion resistance which meet technical requirements of many applications. The microstructure of the Cu-doped nickel aluminide was studied using a metallurgical microscope and its lattice parameter was also studied and characterized using an X-ray diffractometer for different concentrations of Cu. The lattice constant of the existing phases was calculated, and it was found that the lattice distortion and gamma prime phase energy have high values allowing the increase of the entropy term of the alloy and subsequently increasing its hardness. From the ab-initio calculation, it was determined that the Cu atoms have the Al sites as a preferred site and prefer to bond with Ni atoms which leads to the improvement of the material hardness. Ab-initio density functional theory was applied to study the formation energy that revealed increasing with Cu amount.
Źródło:: Opto-Electronics Review; 2022, 30, 2; art. no. e141707
1230-3402
Pojawia się w:: Opto-Electronics Review
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 6.

Tytuł:: Investigation on different behavior and mechanism of Ca(II) and Fe(III) adsorption on spodumene surface
Autorzy:: Yu, F.
Wang, Y.
Wang, J.
Xie, Z.
Powiązania:: https://bibliotekanauki.pl/articles/110230.pdf
Data publikacji:: 2014
Wydawca:: Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:: spodumene surface
calcium ions
iron ions
adsorption mechanism
DFT calculation
Opis:: Behavior and mechanism of Ca2+ and Fe3+ adsorption on spodumene surface were investigated by micro flotation tests, zeta potential measurements, and density functional theory (DFT) calculation methods. The micro flotation tests showed that Ca2+ and Fe3+ activated the flotation of spodumene remarkably. However, the effect of Fe3+ was more significant than that of Ca2+. Additionally, Fe3+ significantly changed the zeta potential of spodumene while Ca2+ showed a little change. Meanwhile, the calculated adsorption energy of Fe3+ on spodumene surface was much greater than that of Ca2+ indicating that Fe3+ is more apt to be adsorbed on spodumene surface than Ca2+. The value of bond population in Ca-O illustrated that the bond of Ca-O consists of partial covalent proportion and some ionic component. On the contrary, the bond of Fe-O showed a relatively strong covalent property. The partial density of states (PDOS) of free Ca/Fe and the reacted O atom on spodumene (110) surface before and after the adsorption showed that Fe 3d orbital and O 2p orbital formed hybridization. The density of states (DOS) near the Fermi level of spodumene surface after adsorption with Fe3+ was much stronger than that with Ca2+.
Źródło:: Physicochemical Problems of Mineral Processing; 2014, 50, 2; 535-550
1643-1049
2084-4735
Pojawia się w:: Physicochemical Problems of Mineral Processing
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 7.

Tytuł:: Interaction between sphalerite and pyrite and its effect on surface oxidation of sphalerite
Autorzy:: Yang, B.
Xie, X.
Tong, X.
Lan, Z.
Cui, Y.
Powiązania:: https://bibliotekanauki.pl/articles/109553.pdf
Data publikacji:: 2018
Wydawca:: Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:: sphalerite
surface oxidation
minerals interaction
DFT
Opis:: The interaction between sphalerite and pyrite was investigated by dissolution test, X-ray photoelectron spectroscopy (XPS), zeta potential measurement and density functional theory (DFT) calculation. Dissolution tests indicated that sphalerite dissolution was promoted due to the galvanic interaction between sphalerite and pyrite. The Zn2+ ion concentration increased with increasing pyrite content and dissolved time. XPS analysis results demonstrated that a new oxidation product was formed on the sphalerite surface in the presence of pyrite in a pulp. Zeta potential measurements showed that the isoelectric point of sphalerite increased from 3.3 to 5.4 due to galvanic interaction. DFT calculation results suggested that electron transfer from sphalerite to pyrite occurred when they contacted. The Zn 4s and S 3p states of sphalerite lost electrons. The Fe 4p and 4s of pyrite states obtained electrons, and Fe 3d and S 3s states lost a small number of electrons. The surface oxidation of sphalerite was promoted due to the interaction with pyrite, and the collectorless floatability of sphalerite decreased.
Źródło:: Physicochemical Problems of Mineral Processing; 2018, 54, 2; 311-320
1643-1049
2084-4735
Pojawia się w:: Physicochemical Problems of Mineral Processing
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 8.

Tytuł:: Stability phase diagram of the Ir-Pt solid solution - numerical modelling from first principles
Autorzy:: Woźniakowski, A.
Deniszczyk, J.
Powiązania:: https://bibliotekanauki.pl/articles/333620.pdf
Data publikacji:: 2013
Wydawca:: Uniwersytet Śląski. Wydział Informatyki i Nauki o Materiałach. Instytut Informatyki. Zakład Systemów Komputerowych
Tematy:: ab-initio phase diagram modelling
Monte Carlo (MC) simulations
density functional theory
DFT
obliczenia ab initio
modelowanie diagramu fazowego
symulacja Monte Carlo
teoria funkcjonału gęstości
Opis:: First principles based numerical methods are used to determine the phase stability diagram of the Ir–Pt solid solution with A1-type crystal structure. Ising-like cluster expansion formalism was used to construct the lattice Hamiltonian. Phase diagram was calculated with the use of Monte Carlo simulations. Miscibility gap in this system was predicted. Calculated consolute temperature (TC) is about 1250 K at 50% of platinum when excess vibrational contribution to the free energy was included. The result is in good quantitative agreement with experimental data.
Źródło:: Journal of Medical Informatics & Technologies; 2013, 22; 265-269
1642-6037
Pojawia się w:: Journal of Medical Informatics & Technologies
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 9.

Tytuł:: The Mechanism of Redox Reaction between Palladium(II) Complex Ions and Potassium Formate in Acidic Aqueous Solution
Autorzy:: Wojnicki, M.
Podborska, A.
Powiązania:: https://bibliotekanauki.pl/articles/356614.pdf
Data publikacji:: 2017
Wydawca:: Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:: analysis
spectrophotometry
palladium
chloride
speciation
TD-DFT
recycling
recovery
kinetics
formate
Opis:: The kinetics studies of redox reaction between palladium(II) chloride complex ions and potassium formate in acidic aqueous solutions was investigated. It was shown, that the reduction reaction of Pd(II) is selective in respect to Pd(II) complex structure. The kinetic of the process was monitored spectrophotometrically. The influence of chloride ions concentration, Pd(II) initial concentration, reductant concentration, ionic strength as well as the temperature were investigated in respect to the process dynamics. Arrhenius equation parameters were determined and are equal to 65.8 kJ/mol, and A = 1.12×10¹¹ s^-1.
Źródło:: Archives of Metallurgy and Materials; 2017, 62, 2A; 737-745
1733-3490
Pojawia się w:: Archives of Metallurgy and Materials
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 10.

Tytuł:: Konformacyjne właściwości modyfikowanych reszt aminokwasowych
Conformational properties of modified amino acid residues
Autorzy:: Wałęsa, R.
Buczek, A.
Broda, A.
Powiązania:: https://bibliotekanauki.pl/articles/143003.pdf
Data publikacji:: 2014
Wydawca:: Stowarzyszenie Inżynierów i Techników Przemysłu Chemicznego. Zakład Wydawniczy CHEMPRESS-SITPChem
Tematy:: dehydrofenyloalanina
N-metylowanie
analiza konformacyjna
obliczenia DFT
wpływ rozpuszczalnika
dehydrophenylalanine
N-methylation
conformational analysis
DFT calculations
solvent impact
Opis:: Konformacyjnie usztywnione aminokwasy są szeroko stosowane przy konstruowaniu peptydowych analogów o lepszych właściwościach farmako-kinetycznych. Jednym z sposobów modyfikacji peptydów jest wprowadzenie reszt a,b-dehydroaminokwasowych w łańcuch peptydowy. Podwójne wiązanie Ca=Cb usztywnia łańcuch boczny i umożliwia występowanie izomerii geometrycznej Z/E. Innym rodzajem modyfikacji jest zastąpienie amidowej grupy –NH grupą –NCH3, czyli tzw. N-metylowanie. Autorzy określili wpływ tych dwóch modyfikacji strukturalnych na konformację łańcucha peptydowego. Przeprowadzone badania pozwoliły ustalić, że reszta a,b-dehydrofenyloalaniny aminokwasów konformacji H. Wykazano również, że polarny rozpuszczalnik zwiększa wyraźnie udział konfiguracji cis wiązania amidowego w N-metylowanych peptydach.
Conformationally constrained amino acids are widely used in the design of peptide analogues with better pharmacokinetic properties. One of the methods of peptide modification is the introduction of a, b -dehydroamino acid residues into peptide chain. The double bond Ca=Cb constrains side chain and enables occurrence of geometrical isomerism Z/E. The other type of modification is the replacement of amide group –NH with group –NCH3, i.e. so called N-methylation. The Authors have determined the impact of these two structural modifications on peptide chain conformation. Conducted research has lead to the conclusion that -dehydrophenylalanine residue has the ability to exhibit atypical for standard amino acids H conformation. It has also been shown that polar solvent clearly increase percentage of cis configuration of amide bond in N-methylated peptides.
Źródło:: Chemik; 2014, 68, 4; 329-334
0009-2886
Pojawia się w:: Chemik
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 11.

Tytuł:: Contemplation on the protonation of TEX
Autorzy:: Türker, L.
Powiązania:: https://bibliotekanauki.pl/articles/358113.pdf
Data publikacji:: 2014
Wydawca:: Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:: TEX
explosives
ethers
acetals
decomposition
DFT calculations
Opis:: The possibility of acid catalyzed decomposition of TEX, a well known explosive, is considered by investigating the stability of cations formed by protonation at different sites in the molecule. For this purpose, density functional theory has been employed at the B3LYP/6-31++G(d,p) and B3LYP/6-31G(d,p) levels. Various simple cations, as well as hydrogen-bridged cations of TEX and carbocations formed from protonated TEX, are considered which may undergo further acid catalyzed cleavage routes of the molecule.
Źródło:: Central European Journal of Energetic Materials; 2014, 11, 2; 307-319
1733-7178
Pojawia się w:: Central European Journal of Energetic Materials
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 12.

Tytuł:: A highly accurate DFT-based parameter estimator for complex exponentials
Autorzy:: Tsui, J.
Reisenfeld, S.
Powiązania:: https://bibliotekanauki.pl/articles/309144.pdf
Data publikacji:: 2006
Wydawca:: Instytut Łączności - Państwowy Instytut Badawczy
Tematy:: frequency estimation
phase estimation
amplitude estimation
DFT-based parameter estimation
spectral estimation
digital signal processing algorithm
complex exponential parameter estimation
Opis:: A highly accurate DFT-based complex exponential parameter estimation algorithm is presented in this paper. It will be shown that for large number of samples and high signal to noise ratio (SNR), the phase estimation error variance performance is only 0.0475 dB above the Cramer-Rao lower bound (CRLB) for phase estimation with unknown frequency and phase. The amplitude estimation error variance performance was found to lay on the CRLB for amplitude estimation. Exact phase and amplitude estimation can be achieved in the noiseless case with this algorithm. The algorithm has low implementation computational complexity and is suitable for numerous real time digital signal processing applications.
Źródło:: Journal of Telecommunications and Information Technology; 2006, 1; 76-82
1509-4553
1899-8852
Pojawia się w:: Journal of Telecommunications and Information Technology
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 13.

Tytuł:: Electronic, optical and non-linear optical properties of an N-cyclohexylacrylamide molecule : a potential optoelectronic agent
Autorzy:: Tanış, E.
Çankaya, N.
Powiązania:: https://bibliotekanauki.pl/articles/1818235.pdf
Data publikacji:: 2020
Wydawca:: Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:: N-cyclohexylacrylamide
electronic properties
optical properties
non-linear optical properties
DFT
Opis:: In this article, synthesis, electronic and optical properties of an N-cyclohexyl-acrylamide (NCA) molecule are described based on different solvent environments and supported by theoretical calculations. Theoretical calculations have been carried out using a density function theory (DFT). Temperature dependence of the sample electrical resistance has been obtained by a four-point probe technique. Experimental and semitheoretical parameters such as optical density, transmittance, optical band gap, refractive index of the NCA for different solvents were obtained. Both optical values and electrical resistance values have shown that NCA is a semiconductor material. The values of HOMO and LUMO energy levels of the headline molecule indicate that it can be used as the electron transfer material in OLEDs. All results obtained confirm that the NCA is a candidate molecule for OLED and optoelectronic applications.
Źródło:: Opto-Electronics Review; 2020, 28, 4; 191--196
1230-3402
Pojawia się w:: Opto-Electronics Review
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 14.

Tytuł:: Ocena niezawodności systemu transportowego z wykorzystaniem metody dynamicznego drzewa niezdatności
Reliability assessment of the transportation system using Dynamic Fault Tree (DFT) and Monte Carlo simulation methods
Autorzy:: Szkoda, M.
Kaczor, G.
Powiązania:: https://bibliotekanauki.pl/articles/315085.pdf
Data publikacji:: 2016
Wydawca:: Instytut Naukowo-Wydawniczy "SPATIUM"
Tematy:: modelowanie systemów transportowych
dynamiczne drzewo niezdatności
symulacja Monte Carlo
modelling of the transportation systems
Dynamic Fault Tree (DFT)
Monte Carlo (MC) simulation
Opis:: W przedstawionej pracy zwrócono uwagę na potrzebę modelowania systemów transportowych w aspekcie oceny ich niezawodności. Uwzględnienie zależności czasowych między elementami systemu transportowego w celu dokładniejszego odzwierciedlenia warunków rzeczywistych wymaga dokonania wyboru właściwej metody analizy. Jedną z takich metod jest metoda dynamicznego drzewa niezdatności (DFTA), która opiera się na klasycznej metodzie drzewa niezdatności (FTA), uzupełnionej o bramki logiczne z zależnościami czasowymi. Z uwagi na skomplikowane procedury obliczeniowe, metoda DFTA jest trudna do zastosowania w ujęciu analitycznym. Z tego też powodu korzysta się m.in. z technik symulacyjnych, takich jak np. symulacja Monte Carlo. Jest ona często stosowana w ocenie niezawodności obiektów technicznych, jednak w przypadku systemów o wysokim stopniu złożoności wspierana dodatkowo przez specjalistyczne oprogramowanie komputerowe. Niniejsza praca dotyczy oceny niezawodności przykładowego systemu transportowego, którego model stanowi dynamiczne drzewo niezdatności. Za pomocą symulacji Monte Carlo wyznaczono wybrane miary, mogące służyć do oceny niezawodności. Realizację procedury obliczeniowej wykonano przy pomocy oprogramowania firmy Reliasoft.
The presented paper focuses on the need for modelling of the transportation systems in terms of the reliability assessment. Taking into account the time dependencies between the elements of the system in order to develop the more accurate model needs to choose the appropriate analysis method. One of the methods is Dynamic Fault Tree Analysis (DFTA), which extends the classical Fault Tree Analysis (FTA)by adding the logical gates with time dependencies. Due to the sophisticated calculation procedures, DFT may be difficult to solve it analytically. For this reason the simulation methods are often applied, such as the Monte Carlo Simulation method. It is commonly used for assessing the reliability of the technical objects, but in the case of the complex systems it is supported by a specialized software. This work is aimed at reliability assessment of the given transportation system. Created Dynamic Fault Tree of the system was solved using the Monte Carlo Simulation method. We obtained the selected measures, which can be used to assess the reliability. Performed Calculations were supported by the Reliasoft’s software.
Źródło:: Autobusy : technika, eksploatacja, systemy transportowe; 2016, 17, 6; 1593-1598
1509-5878
2450-7725
Pojawia się w:: Autobusy : technika, eksploatacja, systemy transportowe
Dostawca treści:: Biblioteka Nauki

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Skocz do pozycji: 15.

Tytuł:: Tris(8-hydroxyquinoline)aluminium in a polymer matrix as an active layer for green OLED applications
Autorzy:: Sypniewska, Małgorzata
Pokladko-Kowar, Monika
Kaczmarek-Kedziera, Anna
Brumboiu, Iulia E.
Figà, Viviana
Apostoluk, Aleksandra
Song, Peng
Liu, Junyan
Szczesny, Robert
Gondek, Ewa
Derkowska-Zielinska, Beata
Powiązania:: https://bibliotekanauki.pl/articles/2204187.pdf
Data publikacji:: 2023
Wydawca:: Polska Akademia Nauk. Stowarzyszenie Elektryków Polskich
Tematy:: Tris(8-hydroxyquinoline)aluminium
OLED
photo-and electro-luminescence
spectroscopic ellipsometry
DFT calculation
Opis:: Tris(8-hydroxyquinoline)aluminium with poly(N-vinylcarbazole) (Alq₃:PVK) or polystyrene sulfonate (Alq₃:PSS) were deposited by spin-coating on glass and silicon substrates. SEM measurements show that relatively smooth thin films were obtained. Fourier transform infrared measurements were performed to confirm the composition of the samples. The optical properties of thin films containing Alq₃:PVK and Alq₃:PSS were characterised using absorption spectroscopy and spectroscopic ellipsometry. It was found that the absorption spectrum of Alq₃:PVK is characterised by four bands, while for Alq₃:PSS only three bands are visible. The photoluminescence of the studied thin layers shows a peak with a maximum at about 500 nm. Additionally, cyclic voltammetry of Alq₃ is also presented. Theoretical density functional theory calculations provide the insight into the interaction and nature of Alq₃:PVK and Alq₃:PSS excited states. Finally, the organic light-emitting diode (OLED) structure based on Alq₃:PVK was fabricated and showed strong electroluminescence with a green emission at 520 nm. The results of the device show that the ITO/PEDOT:PSS/Alq₃:PVK/Ca/Al system can be useful for the production of low-cost OLEDs with Alq₃:PVK as an active layer for future lighting applications.
Źródło:: Opto-Electronics Review; 2023, 31, 2; art. no. e146105
1230-3402
Pojawia się w:: Opto-Electronics Review
Dostawca treści:: Biblioteka Nauki

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Wyszukujesz frazę "DFT" wg kryterium: Temat

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