National Institute Of Materials Physics - Romania

The research efforts focused on the implementation of Heusler materials into spintronic heterostructures triggered the investigations on the half-metallic and magnetic properties on Zr2CrAl ferrimagnetic com-pound.The theoretical investigations based on Density Functional Theory were performed on the tetragonal,orthorhombic and rhombohedral distortions of the typical inverse-Heusler cubic crystalline structure, previously reported. The compound exhibits half-metallic characteristics for all deformations considered. The slight variations in volume of the unit cell do not destroy the high spin polarization state.The band gap from minority spin channel slightly decreases in orthorhombic and rhombohedral deformations.The total magnetic moment calculated per formula unit is integer (equal to 1(mu B)/f.u.) and follows the Slater-Pauling rule for all cases investigated. The antiferromagnetic coupling between the Zr and Cratoms was preserved. The functionality of ferrimagnetic full-Heusler alloys to be used as overlayers in the production of epitaxially deposited heterostructures on substrates with crystalline structures other than cubic was proven. (C) 2021 Elsevier B.V. All rights reserved.

We formulate a general criterion that underlies the persistence of conductance zeros induced by destructive quantum interference under the application of external perturbations in physical systems described by a discrete nonsingular Hamiltonian H. Our approach uses nonzero matrix elements of H???1 between two lattice points as edges of a graph to indicate the existence of a nonzero conductance between the same points. A given conductance zero, or a missing edge in the inverted graph, is preserved when the perturbation, in the form of on-site or additional interpoint hopping energies, is applied only to points outside the set of first-order graph neighbors of either the entry lead or the exit lead. We discuss the application of these results to a study of the robustness of the conductance zeros in the fulvene and benzene molecules.

We present theoretical calculations for the cyclotron resonance and various magnetoplasmon modes of a Coulomb interacting two-dimensional GaAs electron gas (2DEG) modulated as a lateral superlattice of quantum dots subjected to an external perpendicular constant magnetic field. We use a real-time excitation approach based on the Liouville???von Neumann equation for the density operator, that can go beyond linear response delivering information of all longitudinal and transverse collective modes of interest to the same order. We perform an extensive analysis of the coexisting collective modes due to the lateral confinement and the magnetic field for a different number of electrons in each dot. In the limit of vanishing dot modulation of the 2DEG we find signs of the structure of the Hofstadter butterfly in the excitation spectra.

The use of superconducting (SC) materials is crucial for shielding quasi-static magnetic fields. However, the need for space-saving solutions with high shielding performance requires the development of a three-dimensional (3D) modelling procedure capable of predicting the screening properties for different orientations of the applied field. In this paper, we use a 3D numerical model based on a vector potential formulation to investigate the shielding ability of SC screens with cylindrical symmetry and a height/diameter aspect ratio close to unity, without and with the superimposition of a ferromagnetic (FM) circular shell. The chosen materials were MgB2 and soft iron. First, the outcomes of the calculations were compared with the experimental data obtained with different shielding arrangements, achieving a notable agreement in both axial field (AF) and transverse field (TF) orientations. Then, we used this validated modelling approach to investigate how the magnetic mitigation properties of a cup-shaped SC bulk can be improved by the superimposition of a coaxial FM cup. Calculations highlighted that the FM addition is very efficient in enhancing the shielding factors (SFs) in the TF orientation. Assuming a working temperature of 30 K and using a layout with the FM cup protruding over the SC one, SFs up to eight times greater than those with a single SC cup were attained at applied field up to 0.15 T, reaching values equal to or higher than 10(2) in the inner half of the shield. In the AF orientation, the addition of the same FM cup incurs a modest worsening at low fields, but at the same time it widens the applied field range where SF > 10(4) occurs near the close extremity of the shield to over 1 T.

A new core-shell pH-responsive nanocarrier was prepared based on magnetic nanoparticle (MNP) core. Magnetic nanoparticles were first modified with hyperbranched polyglycerol as the first shell. Then the magnetic core was decorated with doxorubicin anticancer drug (DOX) and covered with PEGylated carboxymethylcellulose as the second shell. Borax was used to partially cross-link organic shells in order to evaluate drug loading content and pH-sensitivity. The structure of nanocarrier, organic shell loadings, magnetic responsibility, morphology, size, dispersibility, and drug loading content were investigated by IR, NMR, TG, VSM, XRD, DLS, HR-TEM and UV-Vis analyses. In vitro release investigations demonstrated that the use of borax as cross-linker between organic shells make the nanocarrier highly sensitive to pH so that more that 70% of DOX is released in acidic pH. A reverse pH sensitivity was observed for the nanocarrier without borax cross-linker. The MTT assay determined that the nanocarrier exhibited excellent biocompatibility toward normal cells (HEK-293) and high toxicity against cancerous cells (HeLa). The nanocarrier also showed high hemocompatibility. Cellular uptake revealed high ability of nanocarrier toward HeLa cells comparable with free DOX. The results also suggested that low concentration of nanocarrier has a great potential for use as contrast agent in magnetic resonance imaging (MRI).

AuxFe1-x nanophase thin films of different compositions and thicknesses were prepared by co-deposition magnetron sputtering. Complex morpho-structural and magnetic investigations of the films were performed by X-ray Diffraction, cross-section Transmission Electron Microscopy, Selected Area Electron Diffraction, Magneto Optical Kerr Effect, Superconducting Quantum Interference Device magnetometry and Conversion Electron Mossbauer Spectroscopy. It was proven that depending on the preparation conditions, different configurations of defect alpha-Fe magnetic clusters, i.e., randomly distributed or auto-assembled in lamellar or filiform configurations, can be formed in the Au matrix. A close relationship between the Fe clustering process and the type of the crystalline structure of the Au matrix was underlined, with the stabilization of a hexagonal phase at a composition close to 70 at. % of Au and at optimal thickness. Due to different types of inter-cluster magnetic interactions and spin anisotropies, different types of magnetic order from 2D Ising type to 3D Heisenberg type, as well as superparamagnetic behavior of non-interacting Fe clusters of similar average size, were evidenced.

A novel nanostructured platform for pyruvate oxidase biosensors comprises poly(neutral red) (PNR) prepared by electropolymerization of NR in ethaline deep eutectic solvent (DES) with acid dopant, on a multiwalled carbon nanotubes (MWCNT) modified glassy carbon electrode (GCE). Characterization was by cyclic voltammetry and electrochemical impedance spectroscopy and morphology was examined by scanning electron microscopy. Ascorbate and H2O2 gave a better response at PNRDES/GCE than at PNRaq/GCE. Biosensors for pyruvate and phosphate, immobilizing pyruvate oxidase onto PNRDES/MWCNT/GCE enabled selective determination of pyruvate and phosphate, with micromolar limits of detection. Pyruvate was determined in onion samples and phosphate in water samples.

The effect of sodium thiosulfate (ST) on the photodegradation of azathioprine (AZA) was analyzed by UV-VIS spectroscopy, photoluminescence (PL), FTIR spectroscopy, Raman scattering, X-ray photoelectron (XPS) spectroscopy, thermogravimetry (TG) and mass spectrometry (MS). The PL studies highlighted that as the ST concentration increased from 25 wt.% to 75 wt.% in the AZA:ST mixture, the emission band of AZA gradual downshifted to 553, 542 and 530 nm. The photodegradation process of AZA:ST induced: (i) the emergence of a new band in the 320-400 nm range in the UV-VIS spectra of AZA and (ii) a change in the intensity ratio of the photoluminescence excitation (PLE) bands in the 280-335 and 335-430 nm spectral ranges. These changes suggest the emergence of new compounds during the photo-oxidation reaction of AZA with ST. The invoked photodegradation compounds were confirmed by studies of the Raman scattering, the FTIR spectroscopy and XPS spectroscopy through: (i) the downshift of the IR band of AZA from 1336 cm(-1) to 1331 cm(-1), attributed to N-C-N deformation in the purine ring; (ii) the change in the intensity ratio of the Raman lines peaking at 1305 cm(-1) and 1330 cm(-1) from 3.45 to 4.57, as the weight of ST in the AZA:ST mixture mass increased; and (iii) the emergence of a new band in the XPS O1s spectrum peaking at 531 eV, which was associated with the C=O bond. Through correlated studies of TG-MS, the main key fragments of ST-reacted AZA are reported.

The present work provides a new approach to the water denitration process and a facile strategy of catalyst preparation for the efficient hydrogen generation. The main focus of the research reported here was nitrate removal from aqueous solutions and simultaneous hydrogen generation under UV-Vis-light irradiation. This is a very important aspect in case of practical applications, eliminating the external source of hydrogen. Aiming to get a deeper understanding on the role of surface structures (size and shape of nanoparticles) towards the reduction mechanism and to establish basic principles for an efficient process, Pt-Cu/TiO2 and Pt-Cu/TiO2 modified with well-defined Pt nanoparticles were employed. The synthesized materials were characterized using various physicochemical techniques and tested comparatively for: (i) nitrate catalytic reduction by hydrogen (dark reaction) and (ii) nitrate photocatalytic reduction by in-situ generated solar hydrogen. In order to enhance overall denitration reaction by combined photocatalytic and catalytic processes, photo-generated charges and in-situ generated H-2 as reducing agent were used. Improvement of catalytic performances of nitrate hydrogenation reaction (~100% NO3 over line conversion) related to intimate contact between Pt and Cu was obtained. The in-situ generated H-2 by water splitting over the studied catalysts reduces efficiently NO3 over line ions. Enhanced photo-catalytic activity toward solar H-2 production by deposited well-defined Pt nanoparticles (~10 nm) was achieved. In order to make possible decontamination of polluted waters using in-situ generated H-2 under light exposure, the future optimization of such photo-catalytic systems looks promising.

New aspects concerning the photodegradation (PD) of ampicillin are reported by photoluminescence (PL), Raman scattering and FTIR spectroscopy. The exposure of ampicillin in the absence (AM) and in the presence of the excipient (AMP) to UV light leads to an intensity diminution of the photoluminescence excitation (PLE) and photoluminescence (PL) spectra and the emergence of a new IR band at 3450 cm(-1). The photoluminescence studies demonstrate that the AM PD is amplified in the presence of excipients and an alkaline medium. In this last case, the PD process of AM involves the emergence of new compounds, whose presence is highlighted by: (i) the emergence of the isosbestic point at 300 nm in the UV-VIS spectra; (ii) a change in the ratio between the absorbance of IR bands situated in the spectral ranges 1200-1660 and 3250-3450 cm(-1); and (iii) a change in the ratio between the intensities of the Raman lines localized in the spectral ranges 1050-1800 and 2750-3100 cm(-1). A chemical mechanism of the PD processes of AM in an alkaline medium is proposed.