Transition Band Research Articles

Dual-Polarized Band-Absorptive Frequency-Selective Rasorber With Narrow Transition Band Based on a Multilayer Open Circular Cavity Truncated Cone

Dual-Polarized Band-Absorptive Frequency-Selective Rasorber With Narrow Transition Band Based on a Multilayer Open Circular Cavity Truncated Cone

Spectroscopic Study of a New Electronic Band System 33Δg-a3Πu of C2.

As one of the most important diatomic molecules in the universe, the spectroscopic characterizations of C2 have attracted wide attention in various fields, such as interstellar chemistry, planetary atmospheric chemistry, and combustion. In recent years, a systematic spectroscopic study of C2 in the vacuum ultraviolet (VUV) region has been carried out in our laboratory by using the (1VUV+1'UV) resonance-enhanced multiphoton ionization method based on the combination of a tunable VUV laser source and a time-of-flight mass spectrometer. Two new electronic transition band systems have been reported, following the pioneering work of Herzberg and co-workers in 1969. In the current study, a total of 18 vibronic transition bands of C2 from the lower a3Πu state are experimentally observed in the VUV photon energy range 72000-81000 cm-1, and 6 new upper vibronic levels of 3Δg symmetry are identified, which are assigned as the v' = 0-5 vibrational levels of the 33Δg state of C2. The term energy Te of the 33Δg state is determined to be in the range of 78425-78475 cm-1 (9.724-9.730 eV) with respect to the ground X1Σg+ state, and the molecular constants such as vibrational and rotational constants are also determined, which are in reasonable agreement with those predicted by high-level ab initio theoretical calculations. Irregular vibrational energy level spacings in the 33Δg state are observed, which is tentatively attributed to the strong perturbations between the 33Δg and 23Δg states, as previously predicted by theory.

Radar Reconnaissance Pulse-Splitting Modeling and Detection Method

When radar receivers adopt digital channelization, it is prone to generating a cross-channel split signal, the rabbit ear effect, and a transition band repeated signal, leading to errors in radar signal sorting or identification. The pulse-splitting model and detection method proposed in this paper can model split pulses and identify them in radar pulse streams, facilitating the merging of split pulses to enhance sorting and identification performance. Firstly, the mechanism of splitting pulse generation is deeply analyzed, and the splitting site theory is proposed. Then, the split pulse signal model and the split pulse number statistical model based on geometric distribution are constructed, which are used to guide the construction of simulation data of split pulse flow with different characteristics. Furthermore, a time-domain convergence degree (TCD) index is proposed to characterize the pulse split phenomenon. At the same time, in order to avoid a large number of threshold searching problems in pulse-splitting detection, an empirical formula for the pulse-splitting detection threshold based on the TCD is given to quickly determine whether there is a pulse train split problem. The selected measured radar pulse stream is verified to follow a geometric distribution at a significance level of 0.05. The proposed method achieved a detection accuracy of at least 99.55% on the simulation dataset and at least 95.68% on the experimental dataset, validating the rationality of pulse-splitting modeling and the effectiveness of the detection method.

Synthesis of Green Iron Nanoparticles Using Henna Plant Extract for Seed Germination and Vegetative Growth of Trigonella foenum-graecumL

This paper presents the green synthesis of iron nanoparticles (FeNPs). Iron sulfate served as the substrate and henna extract as the reducing agent in the synthesis of FeNPs. FeNPs were analyzed using a variety of techniques, including UV-visible spectroscopy, nano zeta-sizer analysis, and Fourier transform infrared spectroscopy (FTIR). By using UV-visible spectroscopy, the electron transition band of iron oxide, or the peak at 291 nm, was found to be the source of the FeNPs. The characteristic bands of iron oxide were detected at 790 by FTIR. These bands are associated with the stretching vibration of Fe-O at 1022 and 1516 cm-1. to determine how applying different combinations of nano-fertilizers affects the growth and yield of fenugreek. The experiment consisted of nine treatments. The results demonstrated that T8 performed better than the other treatments in terms of all elements of vegetative development and yield contents. The T8 yields plant height of 43.12 cm, fresh weight of 30.41g, dry weight of 2.44g, seed weight of 5.09g, and pod weight of 7.39g with an increase rate of (55.56, 82.97, 162.36, 105.24, and 122.59)%.

Destabilization of spin-Peierls phase via a charge-spin modulated Floquet state induced by intramolecular vibrational excitation

The electronic state control using a periodic light field is one of the central subjects in photophysics. In molecular solids, intramolecular vibrations sometimes couple to intermolecular electron transfer, thus modulating electron and spin densities of each molecule. Here, we show that in a quasi-one-dimensional molecular solid K-tetracyanoquinodimethane (TCNQ) in which TCNQ molecules are dimerized by the spin-Peierls mechanism, an intramolecular vibrational excitation with a phase-locked mid-infrared pulse induces a charge-spin modulated Floquet state, which destabilizes the spin-Peierls phase. By detecting reflectivity changes of the intramolecular transition band along the mid-infrared electric field with 6.6-fs probe pulses, we detected high-frequency oscillations reflecting electron- and spin-density modulations synchronized with intramolecular vibrations. More significantly, we observed an oscillation of ~110 cm−1 due to a dimeric mode driven by a decrease in spin-Peierls dimerization. This dimerization reduction was confirmed by measuring transient reflectivity changes of the Mott-gap transition band. These results demonstrate the effectiveness of intramolecular vibrational excitation as a method for Floquet engineering in molecular solids.

Photoluminescence features of nickel-nitrogen complexes in Ib HPHT diamond matrix

The multiple color centers based on nickel-nitrogen complexes in synthetic Ib HPHT diamond matrices were optically characterized with an accent on a comparative analysis of temperature dependencies of photoluminescence spectra of two different Ni-N complexes with the phononless electronic transitions at 1.56 eV and 1.66 eV. The comparison shows that the intensities, widths, and energies of the bands of electronic and vibronic optical transitions, as well as temperature dependences of these parameters, measured in temperature range of 77–300 K, are essentially differ due to distinction in electron-vibrational interaction in the complexes.

Vibrational bands of formaldoxime isotopologue 13CD2NOH in the 280–4000 cm−1 region and rovibrational analysis of its [formula omitted] band by Fourier transform infrared (FTIR) spectroscopy

A total of 11 fundamental and 3 overtone bands of the formaldoxime isotopologue 13CD2NOH were identified using its Fourier transform infrared (FTIR) spectra which were recorded with a low resolution (0.50 cm−1) in the 500–4000 cm−1 region, and high resolution (0.00096 cm−1) in the 280–500 cm−1 region. Their relative infrared (IR) band intensities were also measured. Furthermore, a rovibrational analysis of the IR transitions of the ν12 band of 13CD2NOH was carried out using its high-resolution FTIR spectrum which was recorded at the Australian Synchrotron. A total of 1077 IR transitions of the C-type ν12 band were assigned and fitted using the Watson's A-reduced Hamiltonian in the Ir representation to derive its band center and the v12 = 1 state rovibrational constants up to all 5 quartic centrifugal distortion terms for the first time, with a root-mean-square (rms) deviation of 0.00044 cm−1. The band center of the ν12 band of 13CD2NOH were found to be 391.054446(36) cm−1. The ground state rovibrational constants up to all 5 quartic terms were determined for the first time by fitting 407 ground state combination differences (GSCDs) derived from the assigned IR transitions of the ν12 band of 13CD2NOH of this work. The rms deviation of the GSCD fit was 0.00040 cm−1. Additionally, all 3 rotational constants and 5 quartic centrifugal distortion terms of the ground state and 3 rotational constants of the v12 = 1 state of 13CD2NOH were computed from theoretical anharmonic calculations at two different levels of theory, B3LYP and MP2 with the cc-pVTZ basis set, for comparison with the experimental results. Close agreement was found for the calculated and experimental rovibrational constants of 13CD2NOH for both ground and v12 = 1 states. The vibrational anharmonic frequencies of the 12 fundamental bands of 13CD2NOH in the 280–4000 cm−1 region, and their IR band intensities were also calculated using B3LYP and MP2 with the cc-pVTZ basis set, and they were compared with the respective experimental data. Finally, the ground state rotational constants and the band center of the ν12 band of the cis conformer of 13CD2NOH were calculated and compared with those of the trans conformer of this work.

Interaction of O2 with Reduced Ceria Nanoparticles at 100–400 K: Fast Oxidation of Ce3+ Ions and Dissolved H2

The interaction between O2 and reduced ceria nanocubes was mainly investigated using FTIR spectroscopy. Nanorods and nanoparticles were also studied for comparison. Adsorption of O2 at 100 K on unreduced ceria produces only O2 molecularly adsorbed on Ce4+ sites. The Ce3+ cations on ceria reduced by H2 at 773 K were monitored using the 2F5/2 → 2F7/2 electronic transition band at 2133–2095 cm−1. This band possesses a fine structure well resolved at 100 K. The positions of the individual components depend on the Ce3+ environment, including the presence of nearby species such as OH groups. Even at 100 K, adsorption of O2 on reduced ceria leads to fast oxidation of about half of the Ce3+ cations, including all Ce3+ sites bound to OH groups and carbonates, and the simultaneous formation of superoxo (O2−) and peroxo (O22−) species. The remaining Ce3+ sites disappear upon heating up to 348 K. At higher temperatures, the peroxo species decompose directly, yielding lattice oxygen. Superoxides are converted to hydroperoxides, which then decompose into terminal OH groups. Reduced samples evacuated at T < 773 K contain sorbed H2. Part of this hydrogen is also fast oxidized even at 100 K.

Precision spectroscopic measurements of few-electron atomic systems in extreme ultraviolet region

<sec>Precision spectroscopic measurements on the few-electron atomic systems have attracted much attention because they shed light on important topics such as the “proton radius puzzle” and testing quantum electrodynamics (QED). However, many important transitions of few-electron atomic systems are located in the vacuum/extreme ultraviolet region. Lack of a suitable narrow linewidth light source is one of the main reasons that hinder the further improvement of the spectral resolution.</sec><sec>Recently, narrow linewidth extreme ultraviolet (XUV) light sources based on high harmonic processes in rare gases have opened up new opportunities for precision measurements of these transitions. The recently implemented XUV comb has a shortest wavelength of about 12 nm, a maximum power of milliwatts, and a linewidth of about 0.3 MHz, making it an ideal tool for precision measurements in the XUV band. At the same time, the Ramsey comb in the XUV band can achieve a spectral resolution of the kHz range, and may operate throughout the entire XUV band.</sec><sec>With these useful tools, direct frequency spectroscopy and Ramsey comb spectroscopy in the XUV region are developed, and precision spectroscopic measurements of few-electron atomic systems with these methods are becoming a hot topic in cutting-edge science. In this paper, we provide an overview of the current status and the progress of relevant researches, both experimentally and theoretically, and discuss the opportunities for relevant important transitions in the extreme ultraviolet band.</sec>

Infrared-driven dynamics and scattering mechanisms of NO radicals with propane and butane: impacts of pseudo Jahn-Teller effects.

The topology of multidimensional potential energy surfaces defines the bimolecular collision outcomes of open-shell radicals with molecular partners. Understanding these surfaces is crucial for predicting the inelastic scattering and chemical transformations of increasingly complex radical-molecule collisions. To characterize the inelastic scattering mechanisms of nitric oxide (NO) radicals with large alkanes, we generated the collision complexes comprised of NO with propane or n-butane. The infrared action spectroscopy and infrared-driven dynamics of NO-propane and NO-(n-butane) collision complexes in the CH stretch region were recorded, while also comparing the results to the analogous experiments carried out for NO-CH4 and NO-ethane. The infrared spectroscopy is analyzed using rovibrational simulations to characterize the transition bands and to determine the vibrational predissociation lifetimes of NO-propane and NO-(n-butane). Due to pseudo Jahn-Teller dynamics, the NO-propane and NO-(n-butane) decay mechanisms from IR activation appear similar to those for NO-ethane previously reported from this laboratory (J. P. Davis et al. Faraday Discuss., 2024, 251, 262-278). Furthermore, the NO (X2Π, v'' = 0, J'', Fn, Λ) product state distributions from NO-alkane fragmentation reveal a strong electron-spin polarization and a propensity for NO products to rotate in the plane of the π* molecular orbital, yielding mechanistic insights into the inelastic scattering outcomes. We hypothesize that a geometric phase may be present, impacting the relative population distributions, in addition to the accessible pathway timescales.

Ab initio study of the structural, electronic, and optical properties of MgTiO3 perovskite materials doped with N and P

This study investigates the electronic, optical, and structural properties of MgTiO3 perovskite materials, whether pure or doped with elements such as nitrogen (N) and phosphorus (P). The investigation utilizes density functional theory (DFT) with the GGA-mBJ approximation as implemented in the Wien2k code. The results show that the band gap energy of doped MgTiO3 is significantly lower than that of pure MgTiO3, which has a band gap of 2.933 eV, at oxygen sites with Y (N, and P). In particular, with N and P, the band gaps drop to 1.74 and 0.65 eV moreover, the Fermi energy (Ef) level shifts towards the valence band (VB) in a p-type semiconductor (SC). Further, we have analyzed the optical characteristics of these systems, including their dielectric function (ε1 and ε2), optical conductivity (σ), absorption coefficient (α), and refractive index (n). Furthermore, doping with N and P increases absorption in the visible spectrum, which raises the photocatalytic activity in the presence of light because the doped materials’ valence and conduction bands transition more readily, producing hydrogen. The discoveries above suggest that these materials possess a broad spectrum of applications, encompassing the creation of optoelectronic apparatus.

BP/GaN and BP/GaP core/shell nanowires: theoretical insights into photovoltaic and gas-sensing abilities.

DFT-based calculations were undertaken to, first, fully optimize and study the structural and electrical properties of bare BP nanowire (NW) in its hexagonal wurtzite (WZ) phase. The bare BP NW was found to have an indirect bandgap of 1.362 eV. Hence, the optimization of BP/GaN and BP/GaP core/shell nanowires (CSNWs) was performed to check if an indirect-to-direct band transition occurred. Both the CSNWs showed direct bandgaps of 0.225 eV and 1.252 eV, respectively. The Shockley-Queisser limits for the bare BP NW and BP/GaP CSNW were calculated and compared to gauge their respective photovoltaic efficiencies. The bare BP NW and BP/GaP CSNW yielded almost identical SQ efficiencies of 33.80% and 33.55%, respectively. However, as far as the nano- and micro-photovoltaic cell applications are concerned, the BP/GaP CSNW would be preferable, owing to its direct bandgap. Furthermore, the adsorption of some small oxide gases like carbon monoxide (CO), carbon dioxide (CO2), nitrogen dioxide (NO2) and sulfur dioxide (SO2) gases on BP/GaN and BP/GaP CSNWs was studied. On the basis of the charge transfer and work function mechanisms, NO2 and SO2 gases showed selectivity to be detected by both the CSNWs. However, the very highly escalated desorption times for these gases would reduce the repeatability of sensors. Conversely, both BP/GaN and BP/GaP CSNWs could find applications in the fabrication of entrapment devices for NO2 and SO2. The current-voltage (I-V) curves for the CSNWs before and after adsorption were also plotted and analyzed. The occurrence of negative differential conductance (NDC) can be observed in both the CSNWs. The CO2, NO2 and SO2 gases show significantly higher values of current than the pristine BP/GaN CSNW for voltages beyond 0.5 V. Thus, these gases are good proponents to be detected by BP/GaN CSNWs with negligible selectivity amongst them. However, CO@BP/GaN is a stand-out case with a characteristically unique NDC region at 0.9 V. In the case of BP/GaP CSNWs, CO and CO2 gases can be selectively detected, with a unique NDC region for CO at 0.9 V. Thus, the BP/GaP CSNW, in particular, stands out as an extremely versatile material that can be used to fabricate nano-photovoltaic and nano-sensing devices of the next generation.

Experimental investigation of flow characteristics and performance parameters of a podded aft engine air intake

This experimental study investigates the flow characteristics and performance parameters of a podded intake in aft-engine configuration at the aerodynamic interface plane (AIP), which is a typical configuration of a generic twin-engine regional jet aircraft. A scaled model aircraft with the port side hollow nacelle is equipped with total pressure rakes positioned exactly at the AIP to obtain the total pressure recovery and distortion. Multiple flight configurations (landing, take-off, and climb-out) with varying angle of attack (AoA) and side slip angle (SSA) are considered; attention has been paid to those with undesirable effects to the flow approaching the engine, by deploying flaps, slats, spoilers, and landing gear compartment. The mass flow rate and thus the mach number at the AIP is adjusted by changing the size of the exhaust nozzle. The Reynolds number dissimilarity is partially compensated by transition band application on the fuselage as well as engine inlet.

Two-color polarization spectroscopy measurements of Zeeman state-to-state collision induced transitions of nitric oxide in binary gas mixtures.

We investigated collision induced transitions in the (0, 0) band of the A2Σ+-X2Π electronic transition of nitric oxide (NO) using two-color polarization spectroscopy (TCPS). Two sets of TCPS spectra for 1% NO, diluted in different buffer gases at 295K and 1 atm, were obtained with the pump beam tuned to the R11(11.5) and OP12(1.5) transitions. The buffer gases were He, Ar, and N2. The probe was scanned while the pump beam was tuned to the line center. Theoretical TCPS spectra, calculated by solving the density matrix formulation of the time-dependent Schrödinger wave equation, were compared with the experimental spectra. A collision model based on the modified exponential-gap law was used to model the rotational level-to-rotational level collision dynamics. A model for collisional transfer from an initial to a final Zeeman state was developed based on the difference in cosine of the rotational quantum number J projection angle with the z-axis for the two Zeeman states. Rotational energy transfer rates and Zeeman state collisional dynamics were varied to obtain good agreement between theory and experiment for the two different TCPS pump transitions and for the three different buffer gases. One key finding, in agreement with quasi-classical trajectory calculations, is that the spin-rotation changing transition rate in the A2Σ+ level of NO is almost zero for rotational quantum numbers ≥8. It was necessary to set this rate to near zero to obtain agreement with the TCPS spectra.

Optical, morphological and electrical properties of rapid thermally annealed CoPc/n-Ge heterostructures for photodiode applications

Effect of rapid thermal annealing (RTA) temperature on electrical, morphological and optical properties of cobalt phthalocyanine (CoPc)/n-Ge heterostructures is investigated. UV–Vis measurements of as-deposited and annealed CoPc thin films show the presence of Q band transition at 618 nm and 690 nm absorption wavelength suggesting π-π* transitions. A phase transition is evidenced for the 300 °C annealed CoPc sample. Further, no degradation of Q band intensities is noticed which signifies highly stable CoPc thin films even after annealing at 400 °C. AFM measurements of CoPc thin film on Ge substrate reveal an increased RMS roughness with increased annealing temperature until 200 °C and further roughness was found to be decreased for the sample annealed at 300 °C. A clear change in the morphology of CoPc thin films is observed for the 300 °C annealed sample than 200 °C annealed sample which shows an evidence for the phase transition of CoPc thin films from α-phase to β-phase. This phase transition of CoPc thin films was also confirmed using XRD measurements. FESEM with EDS measurements were carried out for the as-deposited and annealed heterostructures. The surface topography of all the samples reveals a spherical-grained morphology and the grains seem to be highly dispersed in 400 °C annealed CoPc/Ge layers. The electrical and current transport mechanisms of the Au/CoPc/n-Ge heterostructure have been explored at different annealing temperatures by using I–V and C–V characteristics. Notably, the results reveal that superior barrier parameters are observed for the heterostructure annealed at 300 °C than as-deposited heterostructure. Rapid thermal annealing of the Au/CoPc/Ge heterostructure shows its promising applications in the areas of optoelectronic or photoresponsive devices.

Color adjustable, mechanically robust, flame-retardant and weather-resistant TiO2/MMT/CNF hierarchical nanocomposite coatings toward intelligent fire cyclic warning and protection

Fire safety and protection are very important but still show a critical global challenge. Developing smart fire warning materials with combined passive flame retardancy and active fire alarm response is promising for reducing or avoiding serious fire disasters. Various nano-fillers (e.g., graphene oxide and MXene) based composite coatings have proven to be effective for monitoring critical fire risk of various combustible materials; however, they still show some shortages, for example, high cost, black color, poor weather resistance and complicated fabricating process. Here, we report a green, cost-effective and large-scale strategy for fabricating water-based 3D-titania/2D-montmorillonite/1D-celluose nanofiber (TiO2/MMT/CNF) hierarchical nanocomposite coatings with adjustable color, mechanical robustness, good flame retardancy, long-term weather resistance and sensitive fire cyclic alarming response. The formation of strong chemical bonding and hydrogen bonding interactions among polyethylene glycol molecules and multi-scale nano-fillers together with silane surface modification can produce good mechanical flexibility (folded crane), surface hydrophobicity (water contact angle of 152°) and exceptional flame resistance (good structure integrity after 120 s flame exposure). Notably, the optimized nanocomposite coatings exhibit ultrafast fire alarm response (<3.5 s) and stable fire cyclic alarming capability via the possible band transition of the TiO2 network under flame. Further, such color-adjustable nanocomposite coatings can be easily fabricated for large-scale production, and they show excellent stable flame retardancy and stable fire cyclic warning response even after more than one-year outdoor exposure. This work provides a promising and green fire-warning nanocomposite coatings with combined passive-active functionalities for fire warning and protection.

High pressure-driven effects on the structural and spectroscopic attributes of Eu3+-doped amorphous silicates

The present study focuses on synthesizing and investigating the structure of Eu3+-doped sodium calcium silicate and calcium alumino silicate glasses under extreme high-pressure conditions. For a thorough understanding of glassy systems in extreme conditions, we conducted in-situ micro-luminescence experiments using a diamond anvil cell, reaching pressures up to 16 GPa. Hydrostatic pressure demonstrated a notable impact on luminescence, attributed to the nephelauxetic effect causing the contraction of central-ion-ligand distances. The band transitions of Eu3+ from the 5D0 to 7F1,2 states revealed pronounced pressure-induced splitting, highlighting the pressure influence on crystal-field properties. The energy shifts for the 5D0 → 7F1 transitions were determined to be 0.14 nmGPa−1 and 0.20 nmGPa−1 for sodium calcium silicate and calcium alumino silicate, respectively. These distinct slope differences indicated a lower structural adaptability of the former glass, resulting in reduced deformability under high-pressure conditions. Furthermore, as pressure increased, the asymmetry ratio of the 5D0 → 7F2/1 transitions decreased, though it consistently maintains levels higher than unity, reflecting the highly asymmetric environment surrounding Eu3+ ions. The estimated elastic limit for both samples was approximately 7 GPa. To assess pressure-induced changes in the local environment, Judd-Ofelt intensity parameters were employed for the calcium alumino silicate glass. The trends observed throughout compression revealed that Ω2 > Ω4 up to 6.8 GPa, while Ω2 < Ω4 for higher pressures, indicating higher covalency between Eu3+ ions and ligands in the elastic domain compared to the plastic domain. The observed increase in Si and Al coordination in the plastic domain was found to play a role in these parameters.

A conjugate frequency modulation FRM method: Applications in polyphase DFT filter bank

In this paper, we study the application of frequency response masking (FRM) technology in polyphase discrete Fourier transform (DFT) filter bank (FB). Due to the inability of FRM methods with conventional structure to simultaneously meet the needs of sharp transition band polyphase DFT FB to improve the signal-to-interference ratio of channelized signals and reduce the complexity of FBs, an improved conjugate frequency modulation frequency response masking (CFM-FRM) method is proposed. The proposed CFM-FRM method solves the problem by frequency modulation, and consumes less multipliers by taking advantage of the orthogonality between sub-filters in CFM-FRM FB. The efficient realization of CFM-FRM based polyphase DFT FB is derived and the multi-size configuration method is illustrated via coefficient decimation. We analyze the adaptability of related FRM works to polyphase DFT FB. The simulation and analysis show that the CFM-FRM method is applicable to polyphase DFT FB, the CFM-FRM based polyphase DFT FB has less multipliers than related methods in other works, and the performances of multi-size FBs meet the requirements.

Thermodynamic and Vibrational Aspects of Peptide Bond Hydrolysis and Their Potential Relationship to the Harmfulness of Infrared Radiation

The primary physicochemical effect upon exposure to infrared radiation (IR) is the temperature increase of cells. The degradation of proteins via the hydrolysis of peptide bonds is related to cell malfunction. In this work, the degradation of proteins/peptides under the influence of IR radiation is theoretically studied. It is shown that the low value of enthalpy of peptide bond hydrolysis has two consequences: (a) the enthalpy of hydrolysis is sensitive to small variations in the bond strength, and the hydrolysis of weak peptide bonds is exothermic, while the hydrolysis of stronger bonds is endothermic; (b) the increase in temperature (e.g., due to IR exposure) changes the enthalpy of the reaction of some weak peptide bonds from exothermic to endothermic (that is, their hydrolysis will be favored upon further increase in temperature). Simple calculations reveal that the amount of absorbed energy during the overtone and hot band transitions of the H–O–H and C–N stretching vibrations is comparable to the activation energy of the (uncatalyzed) hydrolysis. A critical discussion is provided regarding the influence of different IR wavelengths on peptide bond hydrolysis.

Electronic, magnetic and optical properties of Co(II) doped and (Al, Co) co-doped CdS nanowires: An ab initio study

In this work, we have carried out first-principles calculations for understanding the optoelectronic and magnetic properties of Co(II)-doped and (Al, Co) co-doped CdS nanowires. In the free carrier Co(II)-doped CdS NW, the spin-down Co(II)-ta state is completely empty, leading to a super-exchange process. The exchange coupling of the electron carrier (provided by Al co-doping) with the spin-down Co(II)-ta state promote a ferromagnetic ordering via double exchange interactions with a Curie temperature above room temperature. From the optical analysis, we found that Co(II) doping causes a blue-shift of the fundamental energy gap of CdS nanowire. The observed d-d spin-allowed transition peak of the Co(II) ion at 1.97 eV in the visible region is consistent with the experiments. The n-type Al co-doping not only generates an exciton-magnetic polaron (EMP) peak next to the fundamental bandgap but also exhibits the red-shift of the fundamental energy gap and Co(II)'s d-level-to-d-level transition bands. The correlation between spin-spin interaction and optical absorption shows that the d-d spin-allowed transition and optical energy gap both exhibit a blue-shift (red-shift) in the AFM (FM), supporting the experimental observation. Due to the paramagnetic behavior of the Co ions in the far configuration, there is no shift in the d-d transition peak or optical bandgap in the AFM and FM.