Absorption Bands Research Articles

Degradation of Polymer Films of Sodium Alginate during Prolonged Irradiation with X-ray under Ultra-High Vacuum.

Sodium alginate (NaAlg) is widely used as a food additive. To study the effect of irradiation with X-ray quanta with energies of 1253.6 eV and 1486.6 eV on the composition of NaAlg, thick films with a smooth surface were prepared, which did not differ in IR spectra from the original powders. The films were irradiated in a high vacuum (3 × 10-10 mbar) in the chamber of a Specs PHOIBOS 150 MCD9 XPS spectrometer with an X-ray source power of 150 W and an irradiation duration of up to 300 min, which significantly exceeded the time required to obtain an XPS spectrum. This made it possible to use XPS to monitor changes in the composition of the NaAlg surface directly during irradiation. As a result of the research, it has been established that NaAlg degrades with prolonged irradiation, which is accompanied by a significant decrease in the O/C ratio. When analyzing the dependence of the intensities of individual peaks in the C1s spectrum on the irradiation time, it was found that after 100 min of irradiation, a peak due to the carbonate group appears in the spectrum. The decomposition was also accompanied by a change in the color of NaAlg from white to yellow-brown. In the IR spectrum of the NaAlg film irradiated for 300 min, an absorption band was detected at 1910 cm-1, which is usually associated with the presence of allene groups.

Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO2.

(TiO2) is both a natural and artificial compound that is transparent under visible and near-infrared light. However, it could be prepared with other metals, substituting for Ti, thus changing its properties. In this article, we present density functional theory calculations for Ti(1-x)AxO2, where A stands for any of the eight following neutral substitutional impurities, Fe, Ni, Co, Pd, Pt, Cu, Ag and Au, based on the rutile structure of pristine TiO2. We use a fully unconstrained version of the density functional method with generalized gradient approximation plus the U exchange and correlation, as implemented in the Quantum Espresso free distribution. Within the limitations of a finite-size cell approximation, we report the band structure, energy gaps and absorption spectrum for all these cases. Rather than stressing precise values, we report on two general features: the location of the impurity levels and the general trends of the optical properties in the eight different systems. Our results show that all these substitutional atoms lead to the presence of electronic levels within the pristine gap, and that all of them produce absorptions in the visible and near-infrared ranges of electromagnetic radiation. Such results make these systems interesting for the fabrication of solar cells. Considering the variety of results, Ni and Ag are apparently the most promising substitutional impurities with which to achieve better performance in capturing the solar radiation on the planet's surface.

Neutral and Anion Species of Quinoidal Thienothiophene Diketopyrrolopyrroles Display a Common Aggregation Mode.

A comprehensive investigation of two new molecular triads incorporating the diketopyrrolopyrrole unit into a quinoidized thienothiophene skeleton, which is further end-capped with dicyanomethylene (DPP-TT-CN) or phenoxyl groups (DPP-TT-PhO), has been carried out. A combination of UV-Vis-NIR and infrared spectroelectrochemical techniques and cryogenic UV-Vis-NIR absorption spectroscopy supported by theoretical calculations has been used. The main result is the formation of similar H-aggregates in the dimerization process of the neutral molecules and of the charged anionic species. The experimental absorption spectra of the aggregated species are accurately reproduced by quantum chemical calculations using the Spano's model, including excitonic coupling for the dimeric forms and full vibronic resolution of the absorption bands. The strong excitonic coupling taking place is key to understand the electronic structure of the dimeric aggregates and has been instrumental to disentangle the type of H-aggregation. This study is of relevance to get a better understanding of the molecular aggregation of organic p-conjugated chromophores and is useful as a guideline for the refinement of the engineering of molecular materials for which supramolecular design is required.

Joule heat induced ultrafine ZrO2/C composites for enhanced microwave absorption

Lightweight absorbers with effective broad absorption and high thermal stability are highly desirable in the field of electromagnetic wave absorption. In this work, we introduce a facile carbon thermal shock method to prepare ZrO2/C composites using UIO 66 (Zr) as the precursor. The instant heating and cooling process ensures the uniform deposition of nano-sized ZrO2 (ca. 5–15 nm) on graphene, exhibiting an ultrahigh interfacial number density of ca. 1015 m−2 that favors polarization loss. Due to the synergetic effect of dielectric loss and impedance matching, the prepared ZrO2/graphene composites show tunable wide-microwave absorption performance by adjusting the heat temperature, and possess a wide absorption band covering the entire X and Ku band. Notably, the ZrO2/graphene composites show high thermal stability up to 1000 °C, which presents great potential for microwave absorption applications.

M-Pyripentaphyrins(1.0.0.0.0): BIII Complexes and β-β Directly Linked Dimers.

m-Pyripentaphyrins(1.0.0.0.0) were synthesized by Suzuki-Miyaura coupling of 3,5-bis(5-borylpyrrol-2-yl)-BODIPY with 2,6-dibromopyridine. Upon treatment with PhBCl2, pyripentaphyrin 1 provided mono- and bis-BIII complexes sequentially. The Mono-BIII complex shows a distorted tetrahedral coordinated BIII with a σ-phenyl ligand on the BIII and the bis-BIII complex shows an additional distorted tetrahedral coordinated BIII with a B-H bond. Bromination of the pyripentaphyrins with N-bromosuccinimide (NBS) resulted in regioselective formation of 8-bromopyripentaphyrins, which were dimerized to 8,8'-linked dimers by reductive coupling with Ni(cod)2. While all these pyripentaphyrins are nonaromatic, they exhibit characteristic broad absorption bands at long wavelength near the NIR region, indicating the presence of effective macrocyclic conjugation.

Influence of Thermal Treatment on the Chemical and Structural Properties of Geopolymer Gels Doped with Nd2O3 and Sm2O3.

In this research, the influence of the thermal treatment of geopolymer gels at 300 °C, 600 °C and 900 °C when incorporated with 5% rare earth elements (REEs) in the form of (GP-Sm) Sm2O3 and (GP-Nd) Nd2O3 was investigated. Changes in the chemical and structural properties of the geopolymer gels during thermal treatment for 1 h were monitored. Physico-chemical characterization was performed using the following methods: diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), scanning electron microscopy with energy dispersive spectrometry (SEM-EDS), and X-ray photoelectron spectroscopy (XPS). Besides the characterization of the fundamental properties, some practical macroscopic properties were analyzed as well: sorptivity, open porosity, and Archimedean density. The stretching vibrations of Nd-O-Si and Sm-O-Si were confirmed at a value of around 680 cm-1and an Nd-O-Si absorption band at a higher value, together with the most dominant band of Si-O stretching vibration similar for all the samples. No significant chemical changes occurred. Structural analysis showed that for GP-Nd, the largest pore diameter was obtained at 900 °C, while for GP-Sm, the largest pore diameter was obtained at 600 °C. EDS confirmed the amount of dopant to be about 5%. X-ray photoelectron spectroscopy showed that for GP-Nd, the ratio of Si and Al changed the most, while for GP-Sm, the ratio of Si and Al decreased with increasing temperature. The contributions of both dopants in the GP-gel structure remained almost unchanged and stable at high temperatures. The atomic percentages obtained by XPS analysis were in accordance with the expected trend; the amount of Si increased with the temperature, while the amount of Al decreased with increasing temperature. The sorptivity and open porosity showed the highest values at 600 °C, while the density of both geopolymers decreased linearly with increasing temperature.

Charge Transfer and Intersystem Crossing in Compact Naphthalenediimide-Phenothiazine Triads: Synthesis and Study of the Photophysical Property with Transient Optical and Electron Paramagnetic Resonance Spectroscopic Methods.

In order to obtain a long-lived charge separation (CS) state in compact electron donor-acceptor molecular systems, we prepared a series of naphthalenediimide (NDI)-phenothiazine (PTZ) triads, with phenylene as the linker between the donor and acceptor. Conformation restriction is imposed to control the mutual orientation of the NDI and PTZ units by attaching methyl groups on the phenylene linker to tune the electronic coupling between the donor and the acceptor. Moreover, the PTZ moiety was oxidized to sulfoxide to tune the ordering of the CS state and the 3LE state (LE: locally excited state). UV-vis absorption spectra indicate electronic coupling between NDI with the phenylene linker as well as the PTZ units, manifested by the appearance of a charge-transfer (CT) absorption band, whereas this coupling is devoid in the triads with conformation restriction imposed. Fluorescence is strongly quenched in the triads compared to the reference compound, indicating electron transfer upon photoexcitation. Femtosecond transient absorption spectra indicate that the CS takes 0.8 ps, and then the 3LE state is formed by charge recombination in 83 ps. Nanosecond transient absorption (ns-TA) spectra show that the 3NDI state was observed in nonpolar solvents such as cyclohexane (triplet state lifetime: 95.7 μs), whereas the CS state was observed in more polar solvents. The CS state lifetimes are up to 1.2 μs (in toluene). Time-resolved electron paramagnetic resonance spectra of the triads in toluene consist of two types of signals: CS states (narrower signals, ∼10 mT) and 3LE states (broader signals, ∼50 to 200 mT). In the spectra of the triads containing PTZ, the CS state signals dominate, whereas for the triads containing oxidized PTZ, the 3NDI signals (zero-field splitting D ≈ 2000 MHz) prevail, both observations being in agreement with the ns-TA spectral studies. The electron spin polarization phase pattern of the 3NDI states of the triads indicates that the intersystem crossing (ISC) mechanism is spin-orbit charge-transfer ISC. Considering the 3CS state as ion pairs, the electron-exchange energy (J) is determined to be -39 to -59 MHz, and the electron spin dipolar interaction is 83-92 MHz.

Effects of Planarization of the Triphenylamine Unit on the Electronic and Transport Properties of Triarylamine-Fluorene Copolymers in Both Doped and Undoped Forms.

Triarylamine-alt-fluorene (TAF) copolymers are widely used for hole injection and transport in organic electronics. Despite suggestions to planarize the triphenylamine moiety, little research has been conducted. Here, we report a comprehensive investigation of the effects of planarization on the electronic and transport properties of a model TAF polymer semiconductor core. We compared the conventional twisted-propeller N-4-methoxyphenyl-N,N-diphenylamine-4',4″-diyl (TA) unit and its planarized bridged analogue (bTA) where adjacent o,o'-positions are linked by 1,1-dimethylmethylene. We studied both polyelectrolyte and non-polyelectrolyte forms of this core in both doped and undoped states. We found that planarization leads to an unprecedented trap-free transport of holes, and a pronounced enhancement of their mobility in the undoped state though less so in the doped state. Planarization also induces a slight reduction in the ionization energy of the undoped polymer, consequently lowering the work function of the doped polymer. This is accompanied by small spectral shifts: a red shift in the first absorption band of the undoped polymer and a blue shift in the first absorption band of the polaron. Furthermore, this study unveils new fundamental features of TAF polymers: (i) Doping induces the formation of three polaron bands within the subgap. (ii) Absorption of both neutral and polaron segments exhibit a linear intensity relationship with doping level. (iii) Electrical conductivity reaches a maximum at the half-doped state, varying as σ ∼ (x (1 - x))3 for 0.1 ≲ x ≲ 0.9, where x is the doping level. Finally, we demonstrate the successful integration of these self-compensated hole-doped TAF polymers as efficient hole injection layers in organic semiconductor diodes.

Extra-Annulated Chlorophyll Derivatives by Scholl Reaction.

The ferric chloride assisted Scholl reaction of methyl (3,5-dimethoxyphenyl)carbonyl-pyropheophorbide-a produced an extra-annulated, didehydrogenated chlorophyll derivative with a six-membered ring fused at the pyrrole A-ring. The steric interaction of the substituents on the additional tetralone and B-rings induced molecular helicity. The helically cyclized stereoisomers were separated by recrystallization, and their (P/M)-stereochemistry was confirmed by circular dichroism spectra. The distortion of their chlorin π-systems broadened electronic absorption bands to cover all visible regions and reach the near-infrared region.

Morphological and Structural Characterization of Encapsulated Arginine Systems for Dietary Inclusion in Ruminants

This research evaluated two methods of arginine encapsulation, melt emulsification and nanoprecipitation, using a lipid matrix of carnauba wax and commercial polymers (Eudragit®) as a protective material. The ratios of wax–arginine were 1:1, 2:1, 3:1, and 4:1, while those of Eudragit® RS:RL were 30:70 and 40:60 in proportions of 1:0.5 and 1:1 Eudragit®–arginine. The microcapsules were morphostructurally characterized by scanning electron microscopy, and a microelement analysis was performed via energy-dispersive X-ray spectroscopy and Fourier transform infrared spectroscopy. Additionally, in vitro digestibility was used to determine the protection efficiency. Both encapsulated systems presented regular (crystals) and spherical (microcapsules) polyhedral morphologies. Qualitative nitrogen decreased significantly as the wax ratio increased in the wax–arginine formulations. The formulations with a 1:1 Eudragit:–arginine ratio (1000 mg arginine) produced a higher nitrogen content in the encapsulated systems than the formulations containing 500 mg of arginine. The 2:1 and 3:1 wax–arginine formulations had the lowest degradability after 5 h of rumen fluid exposure (40.7 and 21.26%, respectively) in comparison with 100% unencapsulated arginine. The 3:1 wax–arginine formulation is an efficient encapsulating system which protects against rumen degradation. The more intense absorption bands at 1738 cm−1 and 1468 cm−1 associated with the C=O and C-H groups in carnauba wax indicate that arginine was more protected than in the other systems.

Synthesis of gold nanoparticles coated with glucose oxidase using PVP as passive adsorption linkage

Gold nanoparticles (AuNPs) have great potential as biosensors for glucose detection due to their high sensitivity, as well as their extraordinary physical and chemical properties that improve compatibility with different biorecognition molecules, such as glucose oxidase (GOx). In this work the D-glucose quantification was determined by using the traditional technique based on biochemical reaction of GOx and AuNPs functionalized with polyvinylpirrolidone (PVP) polymer and the enzyme. The AuNPs-PVP-GOx nanocomplexes were characterized by ultraviolet-visible (UV-Visible), Infrared (FTIR), and Raman spectroscopies, as well as scanning electron microscopy (SEM), Z potential, dynamic light scattering (DLS), and thermogravimetry analysis (TGA). In general, these techniques showed significant differences after each functionalization stage with PVP and GOx, for instance it was observed: the presence of different functional groups, an increase of hydrodynamic diameter from 48.60 to 198.77 nm, a shift of the band absorption to larger wavelength, a change in the surface potential and weight loss, and in the morphology of the nanocomplex, which confirm the functionalization. In addition, the enzymatic activity of the AuNPs-PVP-GOx was confirmed through the detection of triiodide ions by UV-Visible spectrophotometry, coming from the oxidation reaction of iodide ions in the presence of H2O2. Furthermore, the nanocomplex synthesized by passive adsorption was evaluated as a possible biosensor for the quantification of D-glucose using a colorimetric assay, obtaining greater sensitivity than the traditional method. These findings indicate that PVP can be used as a linkage medium between AuNPs and GOx, which in turn can be used as a biosensor for the detection of D-glucose at low concentrations in biological fluids.

Analysis of organic and mineral nitrogen, total organic carbon and humic fractions in Ferralsols: an approach using Vis-NIR-SWIR, MIR and X-ray fluorescence spectroscopy

This work aimed to develop suitable predictive models for ammonium, nitrate, total nitrogen, total organic carbon and soil humic fractions, for Ferralsols, using Vis-NIR-SWIR, MIR and X-ray fluorescence spectroscopic techniques in conjunction with machine learning algorithms, Cubist, PLSR, Random Forest and Support Vector Machine. Chemical analyzes were carried out to determine nitrate, total nitrogen, total organic carbon and chemical fractionation of soil organic matter, as well as spectral analyzes using Vis-NIR-SWIR spectroscopy, MIR and X-ray fluorescence. The spectroscopy results were processed using RStudio v. 4.1.3, applying Cusbist, PLSR, Random Forest and Support Vector Machine machine learning algorithms to create predictive models and describe spectral curves and Pearson correlation. Of the prediction models developed for nitrogen, total organic carbon and humic fractions, the PLSR and Support Vector Machine algorithms presented the best predictive performances. The descriptive analysis of the spectra identified the main absorption bands and the location of the bands sensitive to the attributes of interest. The correlation analysis proposed that the use of Vis-NIR-SWIR, MIR and XRF spectroscopic techniques were effective in predicting the contents of nitrogen, total organic carbon and humic fractions in soil with a medium sandy texture. However, it is important to highlight that each technique has its characteristic mechanism of action, Vis-NIR-SWIR and MIR detect the element based on overtones and fundamental tones, while XRF is based on the atomic number of the elements or elemental association.

Spectator Exciton Effects in Nanocrystals III: Unveiling the Stimulated Emission Cross Section in Quantum Confined CsPbBr3 Nanocrystals.

Quantifying stimulated emission in semiconductor nanocrystals (NCs) remains challenging due to masking of its effects on pump-probe spectra by excited state absorption and ground state bleaching signals. The absence of this defining photophysical parameter in turn impedes assignment of band edge electronic structure in many of these important fluorophores. Here we employ a generally applicable 3-pulse ultrafast spectroscopic method coined the "Spectator Exciton" (SX) approach to measure stimulated-emission efficiency in quantum confined inorganic perovskite CsPbBr3 NCs, the band edge electronic structure of which is the subject of lively ongoing debate. Our results show that in 5-6 nm CsPbBr3 NCs, a single exciton bleaches more than half of the intense band edge absorption band, while the cross section for stimulated emission from the same state is nearly 6 times weaker. Discussion of these findings in light of several recent electronic structure models for this material proves them unable to simultaneously explain both measures, proving the importance of this new input to resolving this debate. Along with femtosecond time-resolved photoluminescence measurements on the same sample, SX results also verify that biexciton interaction energy is intensely attractive with a magnitude of ∼80 meV. In light of this observation, our previous suggestion that biexciton interaction is repulsive is reassigned to hot phonon induced slowdown of carrier relaxation leading to direct Auger recombination from an excited state. The mechanism behind the extreme slowing of carrier cooling after several stages of exciton recombination remains to be determined.

ИССЛЕДОВАНИЕ ПРОЦЕССОВ ТЕРМИЧЕСКОЙ ДЕСТРУКЦИИ ОГНЕЗАЩИТНЫХ ВСПУЧИВАЮЩИХСЯ СОСТАВОВ МЕТОДОМ ИНФРАКРАСНОЙ СПЕКТРОСКОПИИ

An infrared spectroscopy study of changes in chemical composition as a result of thermal destruction of flame-retardant bulging coatings based on an acrylic organo-soluble binder, as well as on a vinyl water-soluble binder, was carried out. Absorption bands characteristic of flame retardant components and binders included in the coatings under study have been established. The absorption bands undergoing the most significant changes at temperatures from 100 to 500 °C are selected and the optical densities of the selected bands are calculated. Using the ratio of the optical densities of the selected absorption bands, spectral criteria for each temperature were calculated and calibration dependences were constructed, which subsequently allowed them to be used to determine the degree of thermal damage to the studied flame retardant coatings. It is shown that the IR spectroscopy method will allow solving issues related to the study of flame-retardant bulging coatings and their residues formed as a result of temperature exposure in a fire.

First-Principles Investigation on the Tunable Electronic Structures and Photocatalytic Properties of AlN/Sc2CF2 and GaN/Sc2CF2 Heterostructures.

Heterostructure catalysts are highly anticipated in the field of photocatalytic water splitting. AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are proposed in this work, and the electronic structures were revealed with the first-principles method to explore their photocatalytic properties for water splitting. The results found that the thermodynamically stable AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are indirect semiconductors with reduced band gaps of 1.75 eV and 1.84 eV, respectively. These two heterostructures have been confirmed to have type-Ⅰ band alignments, with both VBM and CBM contributed to by the Sc2CF2 layer. AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures exhibit the potential for photocatalytic water splitting as their VBM and CBM stride over the redox potential of water. Gibbs free energy changes in HER occurring on AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are as low as -0.31 eV and -0.59 eV, respectively. The Gibbs free energy change in HER on the AlN (GaN) layer is much lower than that on the Sc2CF2 surface, owing to the stronger adsorption of H on AlN (GaN). The AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures possess significant improvements in absorption range and intensity compared to monolayered AlN, GaN, and Sc2CF2. In addition, the band gaps, edge positions, and absorption properties of AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures can be effectively tuned with strains. All the results indicate that AlN/Sc2CF2 and GaN/Sc2CF2 heterostructures are suitable catalysts for photocatalytic water splitting.

Study of the Incorporation of Gel and Aloe vera Peel Extract in a Polymer Matrix Based on Polyvinylpyrrolidone.

The development of dressings based on electrospun membranes with polymers and plant extracts is an interesting approach to skin regeneration, providing elements to prevent contamination and a matrix that accelerates the healing process. We developed a membrane composed of polyvinylpyrrolidone (PVP), gel and Aloe vera peel extract via the electrospinning technique. Additionally, an optimal ratio of PVP/Av gel/Av skin extract was determined to facilitate membrane formation. Electrospun membranes were obtained with fiber diameters of 1403 ± 57.4 nm for the PVP and 189.2 ± 11.4 nm for PVP/Av gel/Av peel extract, confirming that the use of extracts generally reduced the fiber diameter. The incorporation of gel and peel extract of Aloe vera into the electrospun membrane was analyzed via FTIR and UV-Vis spectroscopies. FTIR revealed the presence of functional groups associated with phenolic compounds such as aloin, aloe-emodin, emodin and aloesin, which was confirmed by UV-Vis, revealing absorption bands corresponding to aloin, phenols and carbonyl groups. This finding provides evidence of the effective integration and prevalence of bioactive compounds of a phenolic and polysaccharide nature from the gel and the Av skin extract in the electrospun fibers, resulting in an advanced membrane that could improve and accelerate the healing process and protect the wound from bacterial infections.

Infrared Spectroscopy of SARS-CoV-2 Viral Protein: from Receptor Binding Domain to Spike Protein.

Spike (S) glycoprotein is the largest structural protein of SARS-CoV-2 virus and the main one involved in anchoring of the host receptor ACE2 through the receptor binding domain (RBD). S protein secondary structure is of great interest for shedding light on various aspects, from functionality to pathogenesis, finally to spectral fingerprint for the design of optical biosensors. In this paper, the secondary structure of SARS-CoV-2 S protein and its constituting components, namely RBD, S1 and S2 regions, are investigated at serological pH by measuring their amide I infrared absorption bands through Attenuated Total Reflection Infrared (ATR-IR) spectroscopy. Experimental data in combination with MultiFOLD predictions, Define Secondary Structure of Proteins (DSSP) web server and Gravy value calculations, provide a comprehensive understanding of RBD, S1, S2, and S proteins in terms of their secondary structure content, conformational order, and interaction with the solvent.

Synthesis and Evaluation of Novel meso-Tetraphenyltetrabenzoporphyrins for Photodynamic Therapy.

To discover effective photosensitizers for photodynamic therapy (PDT), a series of new meso-tetraphenyltetrabenzoporphyrin (m-Ph4TBP) derivatives were designed, prepared, and characterized. All m-Ph4TBPs own two characteristic absorption bands in the range of 450-500 and 600-700 nm and have the ability to generate singlet oxygen upon photoexcitation. Most of the m-Ph4TBPs demonstrated high photoactivity, among which compounds I4, I6, I12, and I13 induced apoptosis and also exhibited excellent photodynamic activities in vivo. Nonetheless, the liver organs of the I4 and I6-PDT groups showed clear calcifications, whereas the liver tissues of the other PDT groups showed no calcification. It was indicated that compared to phenolic m-Ph4TBPs, glycol m-Ph4TBPs exhibited superior biological safety in mice. According to comprehensive evaluations, m-Ph4TBP I12 displayed excellent photodynamic antitumor efficacy and biological safety and can be regarded as a promising antitumor drug candidate.

Growth, thermal, spectroscopy and 2.8 μm laser performance of Er:LuYGG crystal

A novel mid-infrared (Er0.3Lu0.1Y0.6)3Ga5O12 laser crystal is successfully grown by the Czochralski method, the crystal structure, segregation coefficient, thermal performance, spectroscopy and 2.8 μm laser performance are studied systematically. The crystal possesses a pure garnet phase with a thermal conductivity of 4.54 W m−1 K−1. It exhibits a broader absorption band around 966 nm and some strong emission peaks at 2.6–3 μm, corresponding to the absorption cross-section of 1.39 × 10−21 cm2 at 966 nm and emission cross-section of 1.25 × 10−20 cm2 at 2822 nm, respectively. The level lifetimes of 4I11/2 and 4I13/2 are fitted to be 0.885 and 3.203 ms. A LD end-pumped Er:LuYGG laser has been demonstrated, achieving a maximum output power of 339 mW and a slope efficiency of 17.77 %. The primary laser wavelength is centered at 2824.76 nm. All the results indicate that the Er:LuYGG crystal is a novel and promising crystal material to realize the 3 μm laser.

First-Principles Modeling of the Absorption Spectrum of Crystal Violet in Solution: The Importance of Environmentally Driven Symmetry Breaking.

Theoretical spectroscopy plays a crucial role in understanding the properties of the materials and molecules. One of the most promising methods for computing optical spectra of chromophores embedded in complex environments from the first principles is the cumulant approach, where both (generally anharmonic) vibrational degrees of freedom and environmental interactions are explicitly accounted for. In this work, we verify the capabilities of the cumulant approach in describing the effect of complex environmental interactions on linear absorption spectra by studying Crystal Violet (CV) in different solvents. The experimental absorption spectrum of CV strongly depends on the nature of the solvent, indicating strong coupling to the condensed-phase environment. We demonstrate that these changes in absorption line shape are driven by an increased splitting between absorption bands of two low-lying excited states that is caused by a breaking of the D3 symmetry of the molecule and that in polar solvents, this symmetry breaking is mainly driven by electrostatic interactions with the condensed-phase environment rather than distortion of the structure of the molecule, in contrast with conclusions reached in a number of previous studies. Our results reveal the importance of explicitly including a counterion in the calculations in nonpolar solvents due to electrostatic interactions between CV and the ion. In polar solvents, these interactions are strongly reduced due to solvent screening effects, thus minimizing the symmetry breaking. Computed spectra in methanol are found to be in reasonable agreement with the experiment, demonstrating the strengths of the outlined approach in modeling strong environmental interactions.