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QUANTUM-MECHANICAL STUDY OF INTERNAL STRUCTURAL TRANSFORMATIONS IN Pb-SUPERSATURATED Pb-Sn ALLOYS
Friák, Martin ; Čípek, Petr ; Pavlů, J. ; Roupcová, Pavla ; Miháliková, Ivana ; Msallamová, Š. ; Michalcová, A.
Motivated by a decades-long controversy related to the crystal structure of Pb-supersaturated solid solutions of Pb in Sn, we have performed a quantum-mechanical study of these materials. Focusing on both body-centred-tetragonal beta-Sn and simple-hexagonal gamma-Sn structures, we have computed properties of two alloys with the chemical composition Pb5Sn11, i.e. 31.25 at. % Pb, which is close to the composition of the experimentally found alloy (30 at. % Pb). The 16-atom computational supercells were designed as multiples of the elemental beta- and gamma-Sn unit cells, where the Pb atoms were distributed according to the special quasi-random structure (SQS) concept. Full structural relaxations of both beta- and gamma-phase-based alloys resulted in very significant re-arrangements into structures which do not exhibit any apparent structural features typical for the original alloys, and are, therefore, difficult to classify. The formation energies of the beta- and gamma-phase-originating equilibrium phases are 50 meV/atom and 53 meV/atom, respectively. Therefore, they are not stable with respect to the decomposition into the elemental lead and tin. Moreover, our calculations of elastic constants of both phases revealed that they are close to mechanical instability. Our results indicate that the studied Pb-supersaturated Pb-Sn solid solutions may be prone to structural instability, transformations into different phases and decomposition. Our findings may contribute into the identification of the reason why the subsequent experimental studies did not reproduce the initial published data.
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QUANTUM-COMPUTING STUDY OF THE ELECTRONIC STRUCTURE OF CRYSTALS: THE CASE STUDY OF SI
Ďuriška, Michal ; Miháliková, Ivana ; Friák, Martin
Quantum computing is newly emerging information-processing technology which is foreseen to be exponentially faster than classical supercomputers. Current quantum processors are nevertheless very limited in their availability and performance and many important software tools for them do not exist yet. Therefore, various systems are studied by simulating the run of quantum computers. Building upon our previous experience with quantum computing of small molecular systems (see I. Mihalikova et al., Molecules 27 (2022) 597, and I. Mihalikova et al., Nanomaterials 2022, 12, 243), we have recently focused on computing electronic structure of periodic crystalline materials. Being inspired by the work of Cerasoli et al. (Phys. Chem. Chem. Phys., 2020, 22, 21816), we have used hybrid variational quantum eigensolver (VQE) algorithm, which combined classical and quantum information processing. Employing tight-binding type of crystal description, we present our results for crystalline diamond-structure silicon. In particular, we focus on the states along the lowest occupied band within the electronic structure of Si and compare the results with values obtained by classical means. While we demonstrate an excellence agreement between classical and quantum-computed results in most of our calculations, we further critically check the sensitivity of our results with respect to computational set-up in our quantum-computing study. A few results were obtained also using quantum processors provided by the IBM.
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Surface changes induced by plasma treatment and high temperature annealing of silicon dioxide microparticles
Babčenko, Oleg ; Remeš, Zdeněk ; Beranová, Klára ; Kolářová, Kateřina ; Lörinc, J. ; Prošek, Z. ; Tesárek, P.
Due to the high surface to volume ratio, the particles’ surface properties modification defines its properties in general, which is crucial for their use. From this point of view, plasma processing or high temperature annealing can be considered as the universal techniques for efficient modification of materials in the form of powder. In this study, the silicon dioxide microparticles have been treated in a hydrogen, oxygen or vacuum by low temperature plasma or annealing. The change of SiO2 microparticles properties was investigated by photoluminescence spectroscopy at room and low temperature. High temperature annealing in hydrogen induced under UV excitation photoluminescence in the near UV and visible light indicating the change of defect states on the surface of the microparticles. We believe that observed findings clearly demonstrate useful method for analysis of SiO2 microparticles surface modification attractive also for fundamental research.
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Gas sensors based on diamond heterostructures for air quality monitoring
Kočí, Michal ; Szabó, Ondrej ; Izsák, T. ; Sojková, M. ; Godzierz, M. ; Wróbel, P. ; Husák, M. ; Kromka, Alexander
Currently, great emphasis is placed on air quality and the presence of pollutants. Attention is therefore focused on new gas-sensing materials enabling detection even at low (up to room) temperatures with sufficient response and short reaction time. Here, we investigate the suitability of H-NCD films and their heterostructures with MoS2, GO, rGO, SH-GO, or Au NPs for gas sensing applications. Electrical properties are measured for oxidizing gas NO2, reducing gas NH3, and chemical vapor of ethanol, and at temperatures varied from room temperature to 125 °C. In contrast to the individual forms of employed materials with limited response to the exposed gases, the HNCD heterostructures revealed better sensing properties. In particular, the Au NPs/H-NCD heterostructures revealed a higher response at 125 °C in contrast to H-NCD, MoS2/H-NCD had quite good response even at room temperature and GO/H-NCD revealed high sensitivity to chemical vapor, which further improved for the SH-GO/HNCD.
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Surfactant-free silver nanofluids as liquid systems with neuromorphic potential
Nikitin, D. ; Biliak, K. ; Lemke, J. ; Protsak, M. ; Pleskunov, P. ; Tosca, M. ; Ali-Ogly, S. ; Červenková, V. ; Adejube, B. ; Bajtošová, L. ; Černochová, Zulfiya ; Prokeš, J. ; Křivka, I. ; Biederman, H. ; Faupel, F. ; Vahl, A. ; Choukourov, A.
Neuromorphic engineering is a rapidly developing branch of science that aims to implement the unique attributes of biological neural networks in artificial devices. Most neuromorphic devices are based on the resistive switching effect, which involves changing the device’s conductivity in response to an external electric field. For instance, percolating nanoparticle (NP) networks produced by gas aggregation cluster sources (GAS) show collective spiking behavior in conductivity reminiscent of brain-like dynamics. Nevertheless, the problem of dynamic spatial reconfiguration in solid-state neuromorphic systems remains unsolved. Herein, novel nanofluids with resistive switching properties are proposed as neuromorphic media. They are produced by depositing silver NPs from GAS into vacuum-compatible liquids (paraffin, silicon oil, and PEG) without the use of surfactants or other chemicals. When the electric field is applied between two electrodes, the migration of NPs toward biased electrode is detected in all liquids. The electrophoretic nature of the NP movement was proved by means of ζ-potential measurements. Such movement led to the self-assembly of NPs in conductive paths connecting the electrodes and, as a result, to resistive switching. The electrical response was strongly dependent on the dielectric constant of the base liquid. The Ag-PEG nanofluid demonstrated the best switching performance reproducible during several tens of current-voltage cycles. The growth of flexible and reconfigurable conductive filaments in nanofluids makes them suitable media for potential realization of 3D neural networks.
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Temoporfin-conjugated upconversion nanoparticles for NIR-induced photodynamic therapy of pancreatic cancer
Shapoval, Oleksandr ; Větvička, D. ; Kabešová, M. ; Engstová, Hana ; Horák, Daniel
Photodynamic therapy (PDT), a clinically approved cancer treatment strategy, has the potential to cure pancreatic cancer with minimal side effects. PDT primarily uses visible wavelengths to directly activate hydrophobic photosensitizers, which may be insufficient for deep-seated cancer cells in clinical practice due to poor penetration. Upconversion nanoparticles (UCNPs) serve as an indirect excitation source to activate photosensitizers (PSs) in the NIR region, overcoming the limitations of molecular PSs such as hydrophobicity, non-specificity, and excitation in the UV/Vis region. Here, monodisperse upconversion NaYF4:Yb3+, Er3+, Fe2+ nanoparticles (UCNPs) have been surface-engineered with poly(methyl vinyl ether-alt-maleic acid) (PMVEMA) and temoporfin (mTHPC), a clinically used PDT prodrug, for near-infrared (NIR) light-triggered PDT of pancreatic cancer. The incorporation of Fe2+ ions into the particles increased the fluorescence intensity in the red region matching the activation wavelength of mTHPC. Covalent binding of mTHPC to the surface of UCNP@PMVEMA particles provided colloidally stable conjugates enabling generation of singlet oxygen. In vitro cytotoxicity and photodynamic activity of the particles were evaluated using INS-1E rat insulinoma and Capan-2 and PANC-01 human pancreatic adenocarcinoma cell lines. The PDT efficacy of UCNP@PMVEMA-mTHPC conjugates after irradiation with 980 nm NIR light was tested in vivo in a pilot study on Capan-2 human pancreatic adenocarcinoma growing subcutaneously in athymic nude mice. The intratumoral administration of the nanoconjugates significantly hindered tumor growth and demonstrated promising PDT efficacy against human pancreatic cancer.
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PROPERTIES OF NANOCRYSTALLINE FE-NI PARTICLES PREPARED BY THERMAL REDUCTION OF OXALATE PRECURSORS
Švábenská, Eva ; Roupcová, Pavla ; Havlíček, Lubomír ; Schneeweiss, Oldřich
Recent technological advancements require development of cost-effective and high-performance magnets \nwhich ideally do not contain rare earth metals or noble metals. The promising candidates are Fe-Ni-based \nalloys, in particular, the Fe50Ni50 L10 phase (tetrataenite), which has a great perspective for producing hard \nmagnetic materials. Our study explores a promising method for preparing nanoparticles of Fe-Ni alloy from an \niron-nickel oxalate precursor. The coprecipitation method was employed to prepare oxalate precursors, \nfollowed by controlled thermal decomposition in a reducing hydrogen atmosphere. The morphology and \nproperties of the resulting particles were analysed using scanning electron microscopy (SEM) coupled with \nenergy dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Mössbauer spectroscopy (MS), and \nmagnetic measurements.\nThe SEM analysis revealed that the particles have approximately cube-shaped unit cell morphology with a\nsize in a range of 1 - 2 μm. Upon annealing, the samples contain multiple phases with varying Fe-Ni content.\nMagnetic measurements confirmed the formation of magnetically suitable Fe-Ni phases in the samples after \nannealing. Mössbauer spectroscopy emerged as a highly effective method for characterizing individual phases \nof the Fe-Ni system.
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