G-factor Values Research Articles

Quantum entanglement in a mixed-spin trimer: Effects of a magnetic field and heterogeneous g factors.

Mixed spin-(1/2,1/2,1) trimer with two different Landé gfactors and two different exchange couplings is considered. The main feature of the model is nonconserving magnetization. The Hamiltonian of the system is diagonalized analytically. We presented a detailed analysis of the ground-state properties, revealing several possible ground-state phase diagrams and magnetization profiles. The main focus is on how nonconserving magnetization affects quantum entanglement. We have found that nonconserving magnetization can bring a continuous dependence of the entanglement quantifying parameter (negativity) on themagnetic field within the same eigenstate, while for the case of uniform gfactors it is a constant. The main result is an essential enhancement of the entanglement in thecase of uniform couplings for one pair of spins caused by an arbitrary small difference in the values of gfactors. This enhancement is robust and brings almosta sevenfold increase of the negativity. We have also found aweakening of entanglement for other cases. Thus, nonconserving magnetization offers a broad opportunity to manipulate the entanglement by means of amagnetic field.

Hyperfine interactions of paramagnetic radiation-induced defect centres in advanced ceramic breeder pebbles

Advanced ceramic breeder (ACB) pebbles consisting of 65 mol% lithium orthosilicate (Li4SiO4) and 35 mol% lithium metatitanate (Li2TiO3) are developed for tritium breeding in the European Union’s (EU) helium cooled pebble bed (HCPB) breeder blanket concept of the demonstration fusion power plant (DEMO). Electron-nuclear double resonance (ENDOR) spectroscopy is a powerful and widely used magnetic resonance technique that combines aspects of electron paramagnetic resonance (EPR) and nuclear magnetic resonance (NMR). In the present work, ENDOR spectroscopy was applied to investigate hyperfine (HF) interactions of paramagnetic radiation-induced defect centres (containing unpaired electrons) in the biphasic ACB pebbles after irradiation with 10 MeV accelerated electrons. To separate individual EPR signals of the formed and accumulated paramagnetic centres, isochronal annealing of the irradiated ACB pebbles followed by EPR spectra measurements at X- and Q-microwave frequency bands at room and low temperature were performed. Afterwards, X-band ENDOR spectra at low temperature were recorded for selected EPR signals to reveal HF interactions between the unpaired electron spins with the spins of magnetic 7Li and 1H isotope nuclei. The g-factor and HF coupling values determined from EPR and ENDOR spectra simulations provide novel insights into the local structure of paramagnetic hole- and electron-type centres in the irradiated ACB pebbles.

Revealing localized excitons in WSe2/β-Ga2O3

We have investigated the optical and magneto-optical properties of monolayer (ML) WSe2 on flakes of β-Ga2O3 under high magnetic fields. Remarkably, sharp emission peaks were observed and associated with localized excitons related to point defects. A detailed study of low-temperature photoluminescence (PL) and magneto-PL under high perpendicular magnetic field up to 9 T was carried out. Several sharp emission peaks have shown valley g-factors values close to −4, which is an unusual result for localized excitons in WSe2. Furthermore, some PL peaks have shown higher g-factor values of ≈−7 and ≈−12, which were associated with the hybridization of strain localized dark excitons and defects. The reported results suggest that β-Ga2O3 is, indeed, a promising dielectric substrate for ML WSe2 and also to explore fundamental physics in view of possible applications in quantum information technology.

Liquid crystal-induced tunable circular dichroism in CdSe and ZnSe nanoplatelets

Induced circular dichroism in CdSe and ZnSe nanoplatelets (NPLs) was demonstrated using chiral thermotropic liquid crystals (LCs). Firstly, NPLs were easily dispersed in cholesteryl oleyl carbonate (COC) LC via a simple intercalation chemistry-based approach. Extensive circular dichroism (CD) studies showed remarkably strong and reversible chiroptical properties for these composites as a function of temperature. NPL-COC composites displayed strong exciton-induced CD as well as high anisotropy g-factor values (in the case of CdSe NPLs). Secondly, induced chirality in CdSe NPLs was also demonstrated using right-handed (RH) and left-handed (LH) blue phase LCs. LC-induced chirality in nanoparticles was corroborated by theoretical studies which revealed coupling between the chiral molecular excitons and nonchiral nanocrystals. The temperature-tunability is a useful tool to switch the chirality on/off. This study presents an alternative approach to realize exciton-induced tunable circular dichroism in nanomaterials.

Chiral induction of helical mesophase by amphiphilic chlorin e6 derivatives and their metal complexes: Effect of chiral and achiral aliphatic chains

An experimental and theoretical study of structure and properties of chiral amphiphilic chlorin e6 13(N)-methylamide-15-methyl,17-alkyl esters (17-pentadecyl 1 and 17-phytyl 2) and their Ni complexes (Ni-1 and Ni-2) and their helical twisting efficiency in liquid crystal were carried out. Quantum chemical simulation of their structure was performed, the adequacy of which was established by comparing the calculated and experimental UV/Vis, CD, 1H and 13C NMR spectra as well as optical rotation angles. Low values of g-factors of dissymmetry for macroheterocycle (MHC) with the phytol substituent were experimentally revealed. The reason for this effect, associated with the transfer of the chirality from the stereogenic centers of the substituent to macrocyclic chromophore in the associate, was established by quantum-chemical calculation. Using polarization microscopy, the formation of chiral nematic phases was detected by doping a mixture of cyanobiphenyls with macroheterocycles 1, 2, Ni-1 and Ni-2. The values of the clearance temperature and helical pitch were measured, the slopes of phase diagrams β and helical twisting power (HTP) were calculated. The orientation order parameters of dopants in liquid crystal (LC) were determined by polarization spectroscopy. The dielectric properties of LC–MHC systems were studied within the chiral nematics and isotropic phases, and the values of the Kirkwood’s correlation factors were calculated. Using quantum chemical simulation of MHC solvates, the features of the influence of aliphatic chains structure and complex formation on the physical properties of induced mesophases were established.

Observation of spin-splitting energies on sp-d exchange interactions tailored in colloidal CdSe/CdMnS core/shell nanoplatelets: an atomistic tight-binding model.

Using the atomistic tight-binding model plus sp-d exchange term, the embedding of magnetic ions into CdSe/CdMnS core/shell nanoplatelets (NPLs) at different effective temperatures resulted in sp-d exchange interactions, which in turn cause modifications in electronic and magnetic characteristics. The influence of CdMnS monolayers on single-particle spectra, optical band gaps, wave function overlaps and exciton binding energies is more pronounced than that of the effective temperature. Due to the electron, hole and Zeeman splitting energies, with the growth of CdMnS shell monolayers, electron g-factor values are unchanged, but hole and exciton g-factor values are enhanced. Additionally, all g values decrease with increasing temperature, thus representing decreased magnetization of the paramagnetic system. By changing nanoplatelet architectures and temperatures, manipulation of s-d and p-d exchange interactions is accomplished. Overall, studied materials combine the merits of NPLs and magnetic ions, hence leading to alternate possibilities for active applications in spin-based devices.

Unlocking the full potential of citric acid-synthesized carbon dots as a supercapacitor electrode material via surface functionalization.

This research paper investigates the effect of functionalizing the surfaces of citric acid-synthesized carbon dots (CDs) with hyperbranched bis(methylol)propionic acid (bis-MPA) polyester hydroxyl polymers (HBPs) on their performance as electrode materials in a supercapacitor. Two types of HBPs with 16 and 64 peripheral hydroxyl groups were used to functionalize the CDs' oxygen-enriched surface. Here, CDs were used as electrode materials for the first time in symmetric supercapacitors without a composite material, and how surface modification affects the capacitance performance of CDs was investigated. Our results showed that the functionalization of green-emitting CDs with HBP resulted in the successful passivation of surface defects, which improved their stability and prevented further oxidation. The CDs with HBP passivation exhibited excellent electrochemical performance, with a high specific capacitance of 32.08 F g-1 at 0.1 A g-1 and good rate capability, indicating a faster ion transport rate at high current densities. Experimental EPR spectra of functionalized and non-functionalized CDs reveal distinct changes in g-factor values and line widths, confirming the impact of dangling bonds and spin-orbit interactions. The observed broader linewidth indicates a wider range of electron spin resonances due to energy-level splitting induced by spin-orbit coupling. The excellent electrochemical performance of CDs with HBP passivation can be attributed to the presence of oxygen-containing surface functional groups such as hydroxyl and carboxyl groups on their surfaces, which enhance the conductivity and charge transfer reactions. These results suggest that functionalization with polar HBPs is a promising strategy to enhance the electrochemical performance of CDs in supercapacitor applications.

Relating Paramagnetic Properties to Molecular Parameters of Humic Acids Isolated from Permafrost Peatlands in the European Arctic.

Free radicals (FRs) are intermediate participants in the transformation process of soil organic matter, and free radical activity is a fundamental property of humic substances. The aim of this work was to conduct a comparative study of the paramagnetic properties of humic acids (HAs) isolated from Histosols by electron paramagnetic resonance (EPR) spectroscopy. The studied Histosols are found in permafrost peatlands in four natural geographic subzones of the European Arctic (from forest tundra to northern tundra). The results obtained showed that in anaerobic conditions on the peatlands in the tundra zone, the formation of semiquinone-type radicals occurs through the reduction of quinone fragments of HAs and leads to an increase in the concentration of paramagnetic centres within HAs. PCA analysis allowed us to reveal relationships between the properties of the initial raw peat samples, the molecular composition of the isolated HAs, and their paramagnetic parameters. It was found that FR localization occurs predominantly on aromatic fragments of lignin nature, which are confined to the low molecular weight fraction of HAs. The g-factor values of the EPR spectra of HAs indicate the presence of carbon- and oxygen-centred FRs in the HA structure, with a predominance of the latter.

Elevating superpacitor performance: Enhancing electrochemical efficiency with transition metal-doped polyaniline electrode

Polyaniline (PANI) stands out as a highly favored electrically conductive polymer, extensively investigated for its potential as an electrode material in the advancement of energy storage systems. Nevertheless, the practical utilization of PANI is hindered by its inadequate stability, posing limitations on its wider application. To address this issue, doping with carbon and carbon-based materials or transition metals is frequently employed. In this study, transition metals Ag+ and Fe3+ were doped into the of polyaniline PANI structure to enhance its surface area, conductivity, and electrochemical properties. The doping of Ag+ and Fe3+ into the PANI structure resulted in a significant increase of up to three times in the surface area and conductivity of PANI. Electro-Paramagnetic Resonance (EPR) spectra analysis showed a substantial change in the intensity value with Ag+ doping, while no significant alteration was observed in the g-factor values. Electrochemical analyses demonstrated that both Ag+ and Fe3+ doping improved the specific capacitance, energy density, and power density of PANI in both symmetric and asymmetric designs. Furthermore, the utilization of electron paramagnetic resonance (EPR) spectroscopy complemented the comprehensive electrochemical analysis by offering valuable insights into the defect structures present in the electrode materials.

Electrical and magnetic properties of MF/CuAl nanocomposites

Abstract This study investigated the effects of CuAl2O4 (CuAl) on four types of spinel ferrites: CoFe2O4 (CoF), NiFe2O4 (NiF), MgFe2O4 (MgF), and ZnFe2O4 (ZnF) with regards to their electrical characteristics and microscopic magnetic behavior. According to the Seebeck coefficient (φ), the nanocomposites have a mixture of positive and negative charge carriers, except for CoF/CuAl, which has a positive charge carrier only. Depending on the temperature, the DC conductivity of all MF/CuAl nanocomposites has a conductor and semiconductor behavior. The dielectric properties were studied at different frequencies (100–10^8 Hz) and temperatures (300–673 K). The results demonstrated how temperature and frequency affect AC operating mechanisms. The high values of dielectric loss for all nanocomposites confirm their applicability in high-frequency microwave devices. The impedance study revealed that the equivalent circuit for all MF/CuAl nanocomposites is a mixture of R, L, and C. Temperature-magnetization graphs were obtained for all nanocomposites, indicating ferrimagnetic behavior except ZnF/CuAl. The magnetic transition temperature (T Cm), the Curie–Weiss constant (θ CW), and the effective magnetic moments (μ eff) for all nanocomposites were determined. The MF/CuAl samples were analyzed using ESR spectroscopy at room temperature. The spectra were distorted but remained distinct, potent, and sweeping. The g-factor values deviate from the free electron, which suggests that the Fe3+–O–Fe3+ superexchange interaction has changed. In addition, the interaction effect between MF and CuAl is discussed.

ЭПР-исследование кинетики распада свободных радикалов облученной сахарозы

Electron paramagnetic resonance (EPR) spectrometry makes it possible to study the formation of free radicals during the transfer of energy to the object. The decay kinetics of free radicals is an integral part of the study since this phenomenon directly interferes with the goals of accurate identification of the irradiation fact and dosimetry using EPR spectrometry. In this work, we have studied the time dependence of the intensity and characteristics of the EPR signal of analytical sucrose irradiated with gamma rays at doses from 0.3 to 9 kGy. It has been shown that irradiated sucrose gives a stable EPR peak after 60 days. A change in the spectral characteristics of the signal was recorded in the first 23 hours after irradiation. The signal intensity tends to increase in the first 72 hours after irradiation for a sample with an irradiation dose of 300 Gy and 48 hours for 1000 Gy. The dependence of the signal intensity on the absorbed dose is linear in the range of studied doses. The g-factor value at the intersection point of the derivative contour with the zero line is 2.013. Based on the data obtained, it can be assumed that sucrose (sugar) is one of the best candidates among solid radiation-sensitive materials for identifying the fact of irradiation using EPR spectrometry

A novel whole-head RF coil design tailored for concurrent multichannel brain stimulation and imaging at 3T

PurposeMultichannel Transcranial Magnetic Stimulation (mTMS) [1] is a novel non-invasive brain stimulation technique allowing multiple sites to be stimulated simultaneously or sequentially under electronic control without movement of the coils. To enable simultaneous mTMS and MR imaging, we have designed and constructed a whole-head 28-channel receive-only RF coil at 3T. MethodsA helmet-shaped structure was designed considering a specific layout for a mTMS system with holes for positioning the TMS units next to the scalp. Diameter of the TMS units defined the diameter of RF loops. The placement of the preamplifiers was designed to minimize possible interactions and to allow straightforward positioning of the mTMS units around the RF coil. Interactions between TMS-MRI were analyzed for the whole-head system extending the results presented in previous publications [2]. Both SNR- and g-factors maps were obtained to compare the imaging performance of the coil with commercial head coils. ResultsSensitivity losses for the RF elements containing TMS units show a well-defined spatial pattern. Simulations indicate that the losses are predominantly caused by eddy currents on the coil wire windings. The average SNR performance of the TMSMR 28-channel coil is about 66% and 86% of the SNR of the 32/20-channel head coil respectively. The g-factor values of the TMSMR 28-channel coil are similar to the 32-channel coil and significantly better than the 20-channel coil. ConclusionWe present the TMSMR 28-channel coil, a head RF coil array to be integrated with a multichannel 3-axisTMS coil system, a novel tool that will enable causal mapping of human brain function.

Simulations of complex electron paramagnetic resonance spectra for radiation-induced defect centres in advanced ceramic breeder pebbles

Advanced ceramic breeder (ACB) pebbles consisting of lithium orthosilicate (Li4SiO4) and the strengthening phase lithium metatitanate (Li2TiO3) are accepted as the European Union’s reference solid-state material for tritium breeding in thermonuclear fusion reactors. Previously, the influence of various radiation types on Li4SiO4-based ceramic breeder materials has already been investigated and described by several groups of researchers. Electron paramagnetic resonance (EPR) spectroscopy is one of the most frequently used analytical and non-destructive techniques that can be selectively applied for qualitative and quantitative research of radiation-induced defect centres with paramagnetic properties (electron spin S ≠ 0). In the present work, individual signals of paramagnetic radiation-induced defect centres in the ACB pebbles after irradiation with X-rays were separated by EPR spectra simulations for the first time. Multiple signals of spin S = ½ systems with distinctive symmetries and g-factor (g) values were identified and characterised. Individual signal decay at room temperature was monitored and isochronal annealing of the irradiated ACB pebbles was performed in order to evaluate the stability of accumulated radiation-induced defect centres. Based on the obtained results, it was determined that radiation-induced defect centres with EPR signals in the g > 2.00 region are similar to irradiated single-phase Li4SiO4 ceramic materials, while additions of Li2TiO3 as the second phase in the ACB pebbles also stimulates the formation of several titanium-related electron centres with signals in the g < 2.00 region and different thermal properties.

Spin-Flip Raman Scattering on Electrons and Holes in Two-Dimensional (PEA)2 PbI4 Perovskites.

The class of Ruddlesden-Popper type (PEA)2 PbI4 perovskites comprises 2D structures whose optical properties are determined by excitons with a large binding energy of about 260meV. It complements the family of other 2D semiconductor materials by having the band structure typical for lead halide perovskites, that can be considered as inverted compared to conventional III-V and II-VI semiconductors. Accordingly, novel spin phenomena can be expected for them. Spin-flip Raman scattering is used here to measure the Zeeman splitting of electrons and holes in a magnetic field up to 10T. From the recorded data, the electron and hole Landé factors (g-factors) are evaluated, their signs are determined, and their anisotropies are measured. The electron g-factor value changes from +2.11 out-of-plane to +2.50 in-plane, while the hole g-factor ranges between -0.13 and -0.51. The spin flips of the resident carriers are arranged via their interaction with photogenerated excitons. Also the double spin-flip process, where a resident electron and a resident hole interact with the same exciton, is observed showing a cumulative Raman shift. Dynamic nuclear spin polarization induced by spin-polarized holes is detected in corresponding changes of the hole Zeeman splitting. An Overhauser field of the polarized nuclei acting on the holes as large as 0.6T can be achieved.

Photofabrication of chiral plasmonic nanospiroids

Nanofabrication of three-dimensional chiral plasmonic structures has been a challenging research topic. In the present study, we shaped dielectric caps on plasmonic gold nanocubes (AuNCs) into three-dimensional nanospiroids by circularly polarized light (CPL) as the chirality source, without using lithographic methods or chiral molecules. AuNCs adsorbed on a TiO2 substrate were irradiated with right or left CPL in the presence of Pb2+ for the deposition of PbO2 on AuNCs. The Au–PbO2 nanocomposites, thus, obtained are the first spiral plasmonic nanostructures prepared by CPL. They exhibit strong and sharp signals of circular dichroism, and the signs of the signals are reversed by changing the rotation direction of the CPL used. Their g-factor values are highest among the chiral plasmonic nanostructures fabricated by CPL.

Chiral inorganic nanomaterials for biological applications.

Chiral nanomaterials in biology play indispensable roles in maintaining numerous physiological processes, such as signaling, site-specific catalysis, transport, protection, and synthesis. Like natural chiral nanomaterials, chiral inorganic nanomaterials can also be established with similar size, charge, surface properties, and morphology. However, chiral inorganic nanomaterials usually exhibit extraordinary properties that are different from those of organic materials, such as high g-factor values, broad distribution range, and symmetrical mirror configurations. Because of these unique characteristics, there is great potential for application in the fields of biosensing, drug delivery, early diagnosis, bio-imaging, and disease therapy. Related research is summarized and discussed in this review to showcase the bio-functions and bio-applications of chiral inorganic nanomaterials, including the construction methods, classification and properties, and biological applications of chiral inorganic nanomaterials. Moreover, the deficiencies in existing studies are noted, and future development is prospected. This review will provide helpful guidance for constructing chiral inorganic nanomaterials with specific bio-functions for problem solving in living systems.

Electron Spin Coherence in CdSe Nanocrystals in a Glass Matrix.

The coherent spin dynamics of electrons in CdSe nanocrystals embedded in a glass matrix with diameters from 3.3 up to 6.1 nm are investigated by time-resolved Faraday ellipticity at room and cryogenic temperatures. Only one Larmor precession frequency is detected, which corresponds to the larger of the two precession frequencies and thus g-factor values found in the typical signal from solution-grown colloidal CdSe nanocrystals. We identify this frequency accordingly as associated with the spin precession of resident electrons localized in the nanocrystals in the vicinity of the surface. We provide a detailed theoretical analysis of the exciton level spin structure in the magnetic field and model the spin dynamics in CdSe nanocrystals of different symmetries. This allows us to exclude the exciton as the origin of the experimentally observed oscillating signal. At a cryogenic temperature of 6 K, an additional nonoscillating component emerges in the spin dynamics. We consider several possible origins of this signal and conclude that it is related to the hole spin polarization.

Evaluation of a novel 8-channel RX coil for speech production MRI at 0.55T.

Speech production MRI benefits from lower magnetic fields due to reduced off-resonance effects at air-tissue interfaces and from the use of dedicated receiver coils due to higher SNR and parallel imaging capability. Here we present a custom designed upper airway coil for 1H imaging at 0.55 Tesla and evaluate its performance in comparison with a vendor-provided prototype 16-channel head/neck coil. Four adult volunteers were scanned with both custom speech and prototype head-neck coils. We evaluated SNR gains of each of the coils over eleven upper airway volumes-of-interest measured relative to the integrated body coil. We evaluated parallel imaging performance of both coils by computing g-factors for SENSE reconstruction of uniform and variable density Cartesian sampling schemes with R = 2, 3, and 4. The dedicated coil shows approximately 3.5-fold SNR efficiency compared to the head-neck coil. For R = 2 and 3, both uniform and variable density samplings have g-factor values below 1.1 in the upper airway region. For R = 4, g-factor values are higher for both trajectories. The dedicated coil configuration allows for a significant SNR gain over the head-neck coil in the articulators. This, along with favorable g values, makes the coil useful in speech production MRI.

Dual Relativistic Quantum Mechanics I

In \cite{2} it was shown that Einstein's special theory of relativity and Maxwell's field theory have mathematically equivalent dual versions. The dual versions arise from an identity relating observer time to proper time as a contact transformation on configuration space, which leaves phase space invariant. The special theory has a dual version in the sense that, for any set of $n$ particles, every observer has two unique sets of global variables $({\bf{X}}, t)$ and $({\bf{X}}, \tau)$ to describe the dynamics, where ${\bf{X}}$ is the (unique) canonical center of mass. In the $({\bf{X}}, t)$ variables, time is relative and the speed of light is unique, while in the $({\bf{X}}, \tau)$ variables, time is unique and the speed of light is relative with no upper bound. In the Maxwell case, the two sets of particle wave equations are not equivalent. The dual version contains an additional longitudinal (dissipative) radiation term that appears instantaneously with acceleration, leading to the prediction that radiation from a betatron (of any frequency) will not produce photoelectrons. A major outcome is the dual unification of Newtonian mechanics and classical electrodynamics with Einstein's special theory of relativity, without a self-energy divergency, or need of the problematic Lorentz-Dirac equation or any assumptions about the size or structure of a particle. The purpose of this paper is to introduce and develop the dual theory of relativistic quantum mechanics. We obtain three distinct dual relativistic wave equations that reduce to the Schr{\"o}dinger equation when minimal coupling is turned off. We show that the dual Dirac equation provides a new formula for the anomalous magnetic moment of a charged particle. We can obtain the exact value for the electron g-factor and phenomenological values for the muon and proton g-factors.

Structural Validation by the G-Factor Properly Regulates Boost Potentials Imposed in Conformational Sampling of Proteins.

Free energy landscapes (FELs) of proteins are indispensable for evaluating thermodynamic properties. Molecular dynamics (MD) simulation is a computational method for calculating FELs; however, conventional MD simulation frequently fails to search a broad conformational subspace due to its accessible timescale, which results in the calculation of an unreliable FEL. To search a broad subspace, an external bias can be imposed on a protein system, and biased sampling tends to cause a strong perturbation that might collapse the protein structures, indicating that the strength of the external bias should be properly regulated. This regulation can be challenging, and empirical parameters are frequently employed to impose an optimal bias. To address this issue, several methods regulate the external bias by referring to system energies. Herein, we focused on protein structural information for this regulation. In this study, a well-established structural indicator (the G-factor) was used to obtain structural information. Based on the G-factor, we proposed a scheme for regulating biased sampling, which is referred to as a G-factor-based external bias limiter (GERBIL). With GERBIL, the configurations were structurally validated by the G-factor during biased sampling. As an example of biased sampling, an accelerated MD (aMD) simulation was adopted in GERBIL (aMD-GERBIL), whereby the aMD simulation was repeatedly performed by increasing the strength of the boost potential. Furthermore, the configurations sampled by the aMD simulation were structurally validated by their G-factor values, and aMD-GERBIL stopped increasing the strength of the boost potential when the sampled configurations were regarded as low-quality (collapsed) structures. This structural validation is regarded as a "Brake" of the boost potential. For demonstrations, aMD-GERBIL was applied to globular proteins (ribose binding and maltose-binding proteins) to promote their large-amplitude open-closed transitions and successfully identify their domain motions.