Dipole Moment Research Articles

Plasmon–Exciton–Polariton Condensation in Organic Semiconductor‐Covered Plasmonic Lattices

AbstractExciton–polariton condensates featuring collective coherence and large nonlinearities are promising for advancing coherent light sources and functional devices. Nevertheless, their reliance on planar cavities with large lateral device footprints and mode volumes hinders device integration. Plasmon–exciton–polaritons (PEPs), arising from the strong coupling between excitons and plasmons, provide an intriguing platform to explore emergent polariton condensation at the nanoscale due to their ultrasmall mode volumes in metal nanoparticles. However, the substantial radiative and Ohmic losses in metals hamper PEPs condensation, particularly in the short wavelength range (<600 nm). Here, a method is proposed to address metal losses by integrating organic semiconductor neat films onto plasmonic lattices. The use of organic semiconductors with large transition dipole moment and low non‐radiation loss enables efficient coupling between massive excitons and lattice plasmons, leading to high‐density PEPs. This ensures a macroscopic number of polaritons populating the low‐lying band edge at relatively low fluences to obtain bosonic stimulation, resulting in PEP condensation. By tailoring the band structures of plasmonic lattices, the condensation of PEPs are further manipulated into different energy states. These findings offer valuable insights for the design of PEP systems and all‐optical polaritonic devices.

Interfacial Metal Chlorides as a Tool to Enhance Charge Carrier Dynamics, Electroluminescence, and Overall Efficiency of Organic Optoelectronic Devices.

Interface engineering is the key to optimizing optoelectronic device performance, addressing challenges like reducing potential barriers, passivating interface traps, and controlling recombination of charges. Metal fluorides such as lithium fluoride are employed in interface modification within organic devices due to their strong dipole characteristics but carry health risks, high processing costs, and minimal impact on interface traps in organic electronics. Hence, this study investigates alternative metal chloride (MC) nanocrystals (sodium, cesium, rubidium, and potassium chlorides) that exhibit a strong dipole moment and are readily processable with the aim of reducing the influence of interface traps. Interfacial properties are assessed via various techniques, including electron paramagnetic resonance, X-ray/ultraviolet photoelectron spectroscopy, capacitance-voltage measurements, and density functional theory calculations. In organic light-emitting diodes (OLEDs), the influence of MC on charge transfer, trap density, and light emission properties is evaluated. MCs in ZnO:PEIE nanocomposites (NCs) show improved charge transport, accelerated trapping/detrapping in ZnO:PEIE NCs, and a 50% reduction in active traps in NaCl-based devices versus the reference without MCs. RbCl-, CsCl-, and NaCl-based OLEDs exhibit substantial reductions in the potential barrier between the electron injection layer and the metal contact (Al) from 4.43 to 2.93, 3.02, and 4 eV, respectively, accompanied by enhancements of 35, 27, and 25% in electroluminescence intensity.

Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for s- and p-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z.

This study presents two new relativistic Gaussian basis sets without variational prolapse of double- and triple-ζ quality, RPF-2Z and RPF-3Z, along with augmented versions including additional diffuse functions, aug-RPF-2Z and aug-RPF-3Z, which are available for all s and p block elements from Hydrogen to Oganesson. The exponents of the Correlation/Polarization (C/P) functions are obtained from a polynomial version of the generator coordinate Dirac-Fock method (p-GCDF). The choice of C/P functions was guided by multireference configuration interaction calculations with single and double excitations (MR-CISD) based on a valence active space. Finally, calculations of fundamental properties done for atomic and molecular systems (bond lengths, vibrational frequencies, dipole moments, and electron affinities) ensure the expected quality of these new basis sets, which may also exhibit some computational efficiency advantages. Additionally, the prolapse-free feature of these sets must provide a reliable description of properties more dependent on core electron distributions, as well.

Polar Order in a Fluid Like Ferroelectric with a Tilted Lamellar Structure – Observation of a Polar Smectic C (SmCP) Phase

AbstractThe spontaneous polarisation of the SmCP phase is over two orders of magnitude larger than that found in conventional ferroelectric SmC phase of chiral materials used in some LCD devices. Fully atomistic molecular dynamics simulations faithfully and spontaneously reproduce the proposed structure and associated bulk properties; comparison of experimental and simulated X‐ray scattering patterns shows excellent agreement. The materials disclosed here have significantly smaller dipole moments than typical polar liquid crystals such as RM734 which suggests the role of molecular electrical polarity in generating polar order is perhaps overstated, a view supported by consideration of other molecular systems.

Anticancer, antimicrobial, insecticidal and molecular docking of sarcotrocheliol and cholesterol from the marine soft coral Sarcophyton Trocheliophorum.

The anticancer, antimicrobial, and insecticidal activities of sarcotrocheliol (1) and cholesterol (2) obtained from the soft coral Sarcophyton trocheliophorum (S. trocheliophorum) were intensively studied. According to this study, both compounds 1 and 2 showed potential cytotoxicity towards the human colorectal carcinomaHCT-116 (IC50 10.4, 11.8µg/mL) and human liver carcinoma HepG2 cell lines (IC50 8.8, 12.0µg/mL), respectively. Compounds 1 and 2 were evaluated as potential inhibitors of caspase-3, a member of the cysteine protease family, which is considered a key enzyme in inducing cell apoptosis. Results showed that compounds 1 and 2 have induced apoptosis via up-regulation of caspase-3. Sarcotrocheliol (1) displayed antimicrobial activity against P. aeruginosa (15mm), B. subtilis (15mm), M. luteus (14mm) and C. albicans (15mm), with a MIC of 1.5µg/mL against the reported test microorganisms. On the other hand, cholesterol (2) showed less activity towards P. aeruginosa (10mm), B. subtilis (14mm), S. aureus (12mm) and C. albicans (10mm) with MICs of 3.0, 1.5, 1.5 and 3.0µg/mL against the tested microorganisms, respectively. Larvicidal activity revealed that compounds 1 and 2 induced remarkable toxicity against the third instar larvae of the mosquito, Culex pipiens even at concentration of 2 ppm. Adulticidal activity data showed that tested compounds are distinctly potent toxicants against the housefly, Musca domestica adult females. Overall, compound 2induced much more insecticidal activity than 1, and M. domestica adult females were more sensitive to tested compounds than C. pipiens larvae. Computationally, Density Functional Theory (DFT) analyses revealed that compound 2 had a higher dipole moment and lower band gap energy when compared to compound 1. So, compounds 2 is chemically more reactive and less stable than compound 1. According to the molecular docking study against PDB IDs: 3KJF, 5UHF and 1ACJ, compounds 1 and 2 demonstrated their activity mode as anticancer, antimicrobial, and insecticidal agents. The compounds exerted many interactions and showed high binding to the proteins, recognizing their potential as drug candidates with broad bioactivities.

NEXAFS spectroscopy of alkylated benzothienobenzothiophene thin films at the carbon and sulfur K-edges.

Alkylated benzothienobenzothiophenes are an important class of organic semiconductors that exhibit high performance in solution-processed organic field-effect transistors. In this work, we study the near-edge x-ray absorption fine-structure (NEXAFS) spectra of 2,7-didecyl[1]benzothieno[3,2-b][1]benzothiophene (C10-BTBT) at both the carbon and sulfur K-edges. Angle-resolved experiments of thin films are performed to characterize the dichroism associated with molecular orientation. First-principles calculations using the density functional theory-based many-body x-ray absorption spectroscopy (MBXAS) method are also performed to correlate the peaks observed and their dichroism with transitions to specific antibonding molecular orbitals. Interestingly, the dichroism of the dominant, lowest energy peak is opposite at the carbon and sulfur K-edges. While the low-energy peak at the carbon K-edge is assigned to carbon 1s → π* transitions with transition dipole moment (TDM) perpendicular to the planar BTBT core, the dominant low energy peak at the sulfur K-edge is assigned to sulfur 1s → σ* transitions with TDM oriented along the long axis of the BTBT core. These differences at the sulfur and carbon K-edges are understood through the MBAXS simulations that find a reordering of the energy of the lowest energy π* and σ* transitions at the sulfur K-edge due to the strong localization of the σ* orbital over the sulfur atom. This work highlights differences in the NEXAFS spectra of organic semiconductors at carbon and sulfur K-edges and provides new insights into peak assignment and x-ray dichroism relevant for studying the molecular orientation of organic semiconductor films.

Revised 4-Point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJ.

In this work the 4-point polarizable SWM4 Drude water model is reparametrized. Multiple models were developed using different strategies toward reproduction of specific target data. Results indicate that no individual model can reproduce all the selected target data in the context of the present form of the potential energy function. The changes considered in the new models include, 1) variations in the gas phase dipole moment, 2) variations in the molecular polarizability, 3) variations of the distance between the oxygen and the M site, 4) variation of the oxygen Lennard-Jones (LJ) parameters, 5) introduction of a LJ potential to the hydrogen atoms, and 6) variations of the H-O-H angle. Detailed analysis is presented for 3 new water models from which a final model, SWM4-HLJ, is selected as the future default model for the Drude polarizable force field. The model maintains the gas phase dipole moment as the experimental value while the remaining listed terms were adjusted including a larger H-O-H angle (108.12). Compared to its predecessor, SWM4-NDP, the self-diffusion coefficient, water dimer properties, and water cluster energies are greatly improved. The temperature dependence of the density of the new model also performs better. Overall, the new SWM4-HLJ water model is a general improvement and a good balance between microscopic and bulk properties is achieved.

Ferrospintronic Order in Noncentrosymmetric Antiferromagnets: An Avenue toward Spintronic‐Based Computing, Data Storage, and Energy Harvesting

A ferroic order, ferrospintronic (FSp) order, arising in some magnetic materials lacking inversion symmetry is reported on. Emerging from a macroscopic spontaneous symmetry breaking of both the time reversal T and the spatial inversion, while maintaining the symmetry, the order parameter is given by the dipolar moment of the spin density . Herein a model is advanced that fulfills the symmetry requirements mentioned earlier and its properties are investigated. With the aid of a mean‐field theory, its stability against thermal fluctuations is studied and evidence of truly ferroic states that result from breaking its symmetry is provided. Three predictions that can be checked experimentally to distinguish this class of materials from other compounds are provided. In the first place, it is illustrated that FSp systems host the potential for multiferroic behavior. Second, it is shown that the generic FSp system responds under strain by generating spin currents that can be used in spintronic devices, therefore showing a piezospintronic effect. Finally, it is proven that domain walls in the FSp order parameter lead to magnetoresistive effects. All of the findings mentioned earlier are a significant breakthrough in spintronics and multiferroic phenomena and they have wide‐ranging implications for advancing materials and technologies, particularly in computing and energy harvesting.

Molecular modeling analyses of functionalized cellulose.

Functionalization of cellulose with nanomaterials and functional groups is essential for enhancing its properties for specific applications, such as flexible sensors and printed electronics. This study employs Hartree Fock (HF) and Density Functional Theory (DFT) calculations to investigate the vibrational spectra of cellulose, identifying DFT: B3LYP/3-21g** as the optimal model aligning with experimental spectra. Using this model, we examined the impact of functionalizing cellulose with various groups (OH, NH2, COOH, CH3, CHO, CN, SH) and graphene oxide (GO) on its electronic properties. The results indicate that cellulose functionalized with GO (Cellulose-GO) has the lowest bandgap energy (0.1687eV), and improvements in reactivity, stability, and electronic properties were confirmed through Molecular Electrostatic Potential (MESP) and Total Dipole Moment (TDM) analyses. The spectrum of Density of States (DOS) for the cellulose functionalized with different groups shows several peaks, indicating various energy levels where electronic states are concentrated. The Projected Density of States (PDOS) analysis reveals how different functional groups affect the electronic structure of cellulose. Moreover, the (Cellulose-GO) composite was characterized using an Attenuated Total Reflection Fourier Transform Infrared (ATR-FTIR) spectrometer, revealing interaction through the OH group of CH2OH, as indicated by a new band at 1710cm-1, consistent with theoretical predictions. Overall, this study demonstrates that functionalization with GO enhances cellulose's responsiveness, degradation, and electrical properties, making it suitable for applications in flexible electronic devices and protective barriers against corrosion.

Direct Linearly Polarized Emission in van der Waals LEDs via Flexoelectric Effect

AbstractFollowing the rapid development of information technology, modern polarized light, which is a critical component for display and data transmission, has been in demand for miniaturization and high efficiency, rendering two‐dimensional (2D) semiconductors potential candidates. The traditional polarized light is usually generated by external optical structures or polarizers that influence the scaling and bring up losses. Previous works have reported polarized light emission from inversion‐asymmetric 2D semiconductors such as black phosphorus (BP), black arsenide phosphorus (AsP), and rhenium disulfide (ReS2), however, their emission wavelengths are not in the visible range. Here, a direct emission of linearly polarized light is demonstrated from van der Waals light–emitting diodes (vdWLEDs) via the flexoelectric effects by inducing the non‐uniform strain in monolayer (ML) transition metal dichalcogenides (TMDCs). In this work, the effects of strain including excitonic binding energy and exciton dipole moment distribution is analyzed by the density functional theory (DFT) then we show that linearly polarized photoluminescence (PL) with a degree of linear polarization (DOLP) of ≈17% can be realized at room temperature (RT), and the polarization angle is perpendicular to the direction of the strain‐gradient. By incorporating the strained ML TMDCs into vdWLEDs, electroluminescence (EL) with DOLP of ≈19% can be observed at RT. This work puts forward a direct and universal strategy for fabricating polarized LEDs based on inversion‐symmetric semiconductors.

Anti-corrosion Properties of Functionalized Organo-silane Coupling Agents for Galvanized Steel

Silane precursor selection is an important criterion for achieving great anticorrosive performance on steel substrates using sol-gel technology. A density functional theory (DFT) study was performed on functional and nonfunctional organosilane precursors. The global reactivity parameters, such as the global hardness (ƞ), dipole moment (μ), and number of electrons transferred (∆N) to the metal substrate, were calculated to identify suitable silane coupling agents. DFT studies revealed that precursors containing functional groups such as epoxy, amine, and mercapto offer better protection against corrosion to galvanized steel by providing stronger interfacial adhesion than precursors without functional moieties. The DFT-calculated adsorption energy (Eads) is more than 40.0kcal/mol for the adsorption of functional organosilanes onto the (ZnO)12 cluster. Evidence of chemical bond formation at the interface for functional organosilanes is found in the electron density overlap in the MOs. Natural charge analyses revealed clear charge transfer from the organosilane moiety to the (ZnO)12 cluster. The theoretical predictions were validated via experiments. Electrochemical studies demonstrated a protective efficiency of 92.5% for Ie with an impedance of 92.9kΩ·cm2. The presence of the respective functional groups and surface morphology were evaluated by FTIR and SEM. The order of corrosion inhibition of organosilanes was found to be MPTMS≈APTES>GPTMS>TEOS.

Magnetic Monopole Phenomenology at Future Hadron Colliders

Abstract In the grand tapestry of Physics, the magnetic monopole (MM) is a holy grail. Therefore, numerous efforts are underway in search of this hypothetical particle at CMS, ATLAS, and MoEDAL experiments of Large Hadron Collider (LHC) by employing different production mechanisms. The cornerstone of our comprehension of monopoles lies in Dirac’s theory which outlines their characteristics and dynamics. Within this theoretical framework, an effective U(1) gauge field theory, derived from conventional models, delineates the interaction between spin magnetically-charged fields and ordinary photons under electric–magnetic dualization. The focus of this paper is the production of MMs through Drell–Yan (DY) and the Photon-Fusion (PF) mechanisms to generate velocity-dependent scalar, fermionic, and vector monopoles of spin angular momentum 0 , 1 2 , 1 respectively at LHC. A computational study compares the monopole pair-production cross-sections for both methods at various center-of-mass energies ( s ) with different magnetic dipole moments. The comparison of kinematic distributions of monopoles at Parton and reconstructed level are demonstrated for both DY and PF mechanisms. Extracted results showcase how modern machine-learning techniques can be used to study the production of MMs at the future proton-proton particle colliders at 100 TeV. We demonstrate the observability of MMs against the most relevant Standard Model background using multivariate methods such as Boosted Decision Trees, Likelihood, and Multilayer Perceptron. This study compares the performance of these classifiers with traditional cut-based and counting approaches, proving the superiority of our methods.

Design and Experimental Demonstration of Wavelength‐Selective Metamirrors on Sapphire Substrates

The increasing demand for novel mirror coating designs for new generation of gravitational wave detectors is stimulating significant research interest in investigations of reflective properties of metasurfaces. Given this strong interest, this article details a systematic methodology for fabricating reflecting metasurfaces (metamirrors) designed to operate at target wavelengths of 1064 or 1550 nm. The proposed metasurfaces consist of silicon cylindrical nanoparticles placed on a sapphire substrate. First, the dimensional parameters of the structures are thoroughly selected through numerical simulations combined with material characterization. The configurations are subsequently analyzed analytically to reveal the mirror effect, which arises from the excitation of electric and magnetic dipole moments. Following this, the metasurfaces are fabricated and experimentally characterized, demonstrating reflectivity exceeding 95% around the design wavelengths, which is in good agreement with theoretical predictions. Overall, the work demonstrates the feasibility and detailed methodology for the fabrication of thin, lightweight metamirrors capable of achieving near‐perfect reflectivity at the specified target wavelengths.

Modeling Infrared Spectroscopy of Nucleic Acids: Integrating Vibrational Non-Condon Effects with Machine Learning Schemes.

Vibrational non-Condon effects, which describe how molecular vibrational transitions are influenced by a system's rotational and translational degrees of freedom, are often overlooked in spectroscopy studies of biological macromolecules. In this work, we explore these effects in the modeling of infrared (IR) spectra for nucleic acids in the 1600-1800 cm-1 region. Through electronic structure calculations, we reveal that the transition dipole moments of the C═O and C═C stretching modes in nucleobases are highly sensitive to solvation, hydrogen bonding, and base stacking conditions. To incorporate vibrational non-Condon effects into spectroscopy modeling, we use local electric fields on chromophore atoms as collective coordinates and leverage experimental IR spectra of oligonucleotides to develop deep neural network-based transition dipole strength (TDS) maps for the C═O and C═C chromophores. By integrating molecular dynamics simulations with a mixed quantum/classical treatment of the line shape theory, we apply the TDS maps to calculate the IR spectra of nucleoside 5'-monophosphates, DNA double helices and yeast phenylalanine tRNA. The resulting theoretical spectra show quantitative agreement with experimental measurements. While the predictions for nucleoside 5'-monophosphates are comparable to baseline performance, the TDS maps yield significantly improved IR peak intensities across all oligonucleotides. This theoretical framework effectively bridges atomistic simulations and IR spectroscopy experiments, offering molecular insights into how vibrational non-Condon effects impact the observed spectral features.

Role of SiO2, TiO2, and Fe3O4 adsorbed on glycine for remediation of heavy metals and antibacterial activity in water.

Metals have a tendency to accumulate in the environment and can have carcinogenic effects. Accordingly, this study used density functional theory (DFT) calculations to investigate the adsorption of different metal ions on the glycine surface. Glycine has attracted a lot of research interest because of its remarkable metal-binding properties and cost effectiveness. Accordingly, to improve glycine's adsorption capacity, it has been combined with SiO2, TiO2, and Fe3O4, creating a glycine-metal oxide nanocomposite through hydrogen bonding. After optimizing the structures at their energy minima at the B3LYP/6-31G(d, p) level of theory, the following analyses were carried out: total dipole moment (TDM), frontier molecular orbitals (FMOs), reactivity indexes, and molecular electrostatic potential (MESPs). The study of TDM, FMOs, reactivity indexes, density of states (DOS), and UV-Vis absorption analysis demonstrated the improved reactivity of glycine due to functionalization with SiO2. Additionally, the results showed that, compared to the glycine, the glycine/SiO2 surface experiences a greater degree of charge redistribution as a result of more hydrogen bonds being formed with adsorbate molecules. Thus, the study successfully extracted Cr, Fe, Co, Ni, Cu, As, Cd, and Pb from wastewater by demonstrating their selectivity for the glycine/SiO2 nanocomposite. The findings show that Ni had a stronger adsorption for glycine/SiO2 than the others as TDM increased (34.040 Debye), band gap energy decreased significantly (0.249eV), and reactivity indices got improved. Additionally, the IR spectra were calculated and compared to the experimental data, which revealed remarkable frequency changes due to intermolecular interactions. HR-TEM scans validated the dispersion of SiO2 NP on the glycine surface with minimal aggregation. Furthermore, the antibacterial activity of glycine-amino acid-based surfactants was assessed, and the results show that glycine/SiO2 nanocomposites exhibited antibacterial efficacy against Gram-positive and Gram-negative microorganisms. These findings highlight the glycine/SiO2 nanocomposites for remediation of heavy metals and have antibacterial activity for treating pathogenic bacteria.

Weak paleointensities from 1.6 Ga Greenland dykes: Further evidence for a billion-year period of paleomagnetic dipole low during the Paleoproterozoic

The Paleoproterozoic era is the longest in Earth's history, with significant changes hypothesised to have occurred in the deep Earth's physical and chemical conditions at this time. It has been suggested that the paleomagnetic field became weaker at this time (∼2.4 Ga) and remained weak for the next billion years. Paleomagnetism is intrinsically linked to, and is able to inform on, ancient deep Earth processes; a weak dipole strength sustained over this time period may have implications for both core and mantle evolution.We test this hypothesis here in a two-fold approach: (1) A paleointensity study on the widespread ca. 1.6 Ga diabase/dolerite Melville Bugt dyke swarm. The swarm extends along the west coast of Greenland for more than 1000 km and intruded over ∼13 million years, capturing polarity reversals of Earth's magnetic field. (2) A detailed statistical analysis on the long-term trend in average dipole moment from an improved paleointensity dataset (PINT.org) that has recently undergone a major update.Five of the Greenland dykes produce paleointensity results ranging from 1.4 μT to 5.1 μT (virtual dipole moment range 0.3–1.2 × 1022 Am2) during the mid-point of this extended period of ‘dipole low’. Our statistical study robustly confirms that this one-billion-year period was indeed associated with an anomalously weak dipole moment (2.7 × 1022 Am2) relative to 500-million-year intervals before and after, which were almost twice as strong. Sampling of more geographically diverse rocks from this time is needed to yield a clear picture of the long-term time evolution of the dipole moment.

Non-fused Nonfullerene Acceptors with an Asymmetric Benzo[1,2-b:3,4-b', 6,5-b"]trithiophene (BTT) Donor Core and Different AcceptorTerminal Units for Organic Solar Cells.

Here in, we have designed two new unfused non-fullerene small molecules using asymmetric benzo[1,2-b:3.4-b', 6,5-b"]trithiophene (BTT) as the central donor core and different terminal units i. e., 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile (NFA-4) and 1,3-diethyl-2-thioxodi hydropyrimidine-4,6 (1H,5H)-dione (NFA-5) and examined their optical and electrochemical properties. Using a wide band-gap copolymer D18, organic solar cells (OSCs) based on bulk heterojunction of D18:NFA-4 and D18:NFA-5 showed overall power conversion efficiency (PCE) of about 17.07 % and 11.27 %, respectively. The increased PCE for the NFA-4-based OSC, compared to NFA-5 counterpart, is due higher value of short circuit current (JSC), open circuit voltage (VOC), and fill factor (FF). Following the addition of small amount of NFA-5 to the binary bulk heterojunction D18:NFA-4, the ternary organic solar cells attained a PCE of 18.05 %, surpassing that of the binary counterparts due to the higher values of which is higher than that for the binary counterparts and attributed to the increased values of JSC, FF, and VOC. The higher value of JSC is linked to the efficient use to excitons transferred from NFA-5 to NFA-4 with a greated dipole moment than NFA-5 and subsequently dissociated into a free charge carrier efficiently.

Polarizing Magnetic Field Effect on Some Electrical Properties of a Ferrofluid in Microwave Field

The complex dielectric permittivity, ε (f, H) = ε′ (f, H) − i ε″ (f, H), in the microwave frequency range f, of (0.1–3) GHz and polarizing field values H, in the range of (0–135) kA/m, was measured for a kerosene-based ferrofluid with magnetite particles. A relaxation process attributed to interfacial type relaxation was highlighted, determining for the first time in the microwave field, the activation energy of the dielectric relaxation process in the presence of the magnetic field, EA(H), in relation to the activation energy in zero field, EA(H = 0). Based on the complex permittivity measurements and the Claussius–Mossotti equation, the dependencies on frequency (f), and magnetic field (H), of the polarizability (α) and electrical conductivity (σ), were determined. From the dependence of α(f,H), the electric dipolar moment, p, of the particles in the ferrofluid, was determined. The conductivity spectrum, σ(f,H), was found to be in agreement with Jonscher’s universal law and the electrical conduction mechanism in the ferrofluid was explained using both Mott’s VRH (variable range hopping) model and CBH (correlated barrier hopping) model. Based on these models and conductivity measurements, the hopping distance, Rh, of the charge carriers and the maximum barrier height, Wm, for the investigated ferrofluid was determined for the first time in the microwave field. Knowledge of these electrical properties of the ferrofluid in the microwave field is useful for explaining the mechanisms of polarization and control of electrical conductivity with an external magnetic field, in order to use ferrofluids in various technological applications in microwave field.

Closed-form expressions for magnetic polarizabilities of circular apertures excited by nonuniform magnetic fields

Abstract The problem of electromagnetic penetration through an aperture in a perfectly electrically conducting plane is a classical problem in electromagnetic theory and applications. This work aims to investigate the behavior of an electrically small aperture when excited by nonuniform magnetic fields. Based on the Taylor expansion of the exact solution in integral form of the corresponding mixed boundary problem, we derive the equivalent magnetic dipole moment of a circular aperture. Closed-form expressions of dipole moments are derived. Also, for the special case of axisymmetric excitation where the dipole moment vanishes, we develop a quadrupole model to describe the aperture behavior. The effectiveness of the obtained expressions is verified by comparisons with accurate analytical solutions in special cases and the exact solutions in integral form.

Design and DFT study of new nano buds from the combination of C60 fullerene and nanobowl

In this research, new nano buds of C60 fullerene compound and nanobowls were designed and their structure, electrical properties and optical properties were calculated. The absence of imaginary frequency and high cohesive energies is proof of stability and confirmation of the possibility of their formation. Calculation of the relative population showed that the E configuration is the dominant population. The calculation of electrical properties showed that combining the structures with each other improves the electrical properties of nanobuds. The highest electric charge transfer from nanobowl to C60 was observed in the configuration of C nanobuds. A high improvement in NLO properties was observed in all nanobud configurations. Calculating the contribution of the dispersion term in the energy of the nanobuds showed that compared to the parents, larger dispersion energy was obtained for the designed nanobuds (especially configuration E). It was shown that the energy of nano buds and their parents decreases in the presence of solvents. The decrease in energy as a function of increasing the dielectric constant of the solvents may be due to the increase in the dipole moments of the nanobud as a result of the electron transfer from the nanobowl to the C60 fullerene.