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Tailoring optical cross sections of gold nanorods at a target plasmonic resonance wavelength using bromosalicylic acid
摘要： In many applications, the optical cross sections of gold nanorods (AuNRs) are required to be tailored at a fixed target longitudinal surface plasmon resonance (LSPR) wavelength depending on the excitation source and the photodetector. In this work, we demonstrate the fine tailoring of optical cross sections of AuNRs at a fixed target resonance wavelength, on the basis of AuNR overgrowth using a binary surfactant mixture consisting of 5-bromosalicylic acid (BSA) and cetyltrimethylammonium bromide (CTAB). A systematic study was performed on the sum effects of the BSA concentration and the volume of the growth solution, which gives a formula for quantitative instructions. Based on the formula, we gave examples for the successful synthesis of AuNRs with different optical cross sections at target LSPR wavelengths. From simulation, a nonlinear relationship was further derived to understand the relationship between the aspect ratio and the width of the AuNRs at a target LSPR wavelength for the dimension design of AuNRs. The ratio of optical against physical cross sections was calculated and plotted as a function of the width. The results clearly indicate that AuNRs with a width of 30 nm possess the highest efficiency in terms of optical per physical cross section. Our study provides reliable methods for the synthesis, as well as guidelines for the dimension design of AuNRs, for use in a variety of applications.
关键词： 5-bromosalicylic acid,gold nanorods,optical cross sections,cetyltrimethylammonium bromide,surface plasmon resonance
更新于2025-11-19 16:56:42
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Two- and Three-Photon Partial Photoionization Cross Sections of Li+, Ne8+ and Ar16+ under XUV Radiation
摘要： In this work, we present the photon energy dependence of the two- and three-photon cross sections of the two-electron Li+, Ne8+ and Ar16+ ions, following photoionization from their ground state. The expressions for the cross sections are based on the lowest-order (non-vanishing) perturbation theory for the electric field, while the calculations are made with the use of an ab initio configuration interaction method. The ionization cross section is dominated by pronounced single photon resonances in addition to peaks associated with doubly excited resonances. In the case of two-photon ionization, and in the non-resonant part of the cross section, we find that the 1D ionization channel overwhelms the 1S one. We also observe that, as one moves from the lowest atomic number ion, namely Li+, to the highest atomic number ion, namely Ar16+, the cross sections generally decrease.
关键词： free-electron laser,X-ray radiation,cross sections,lowest-order perturbation theory,multiphoton ionization
更新于2025-09-23 15:23:52
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Many-electron character of two-photon above-threshold ionization of Ar
摘要： The absolute generalized cross sections and angular distribution parameters of photoelectrons for the two-photon above-threshold 3p ionization of Ar were calculated in the exciting photon energy range from 15.76 to 36 eV. The correlation function technique developed earlier was extended for the case when an intermediate-state function is of a continuum-type. We show that two-photon ionization of Ar near the 3p4 threshold to a large extent is determined by the (3p (cid:2)(cid:2)(cid:3) εd )2 two-photon absorption via the giant resonance. This many-electron correlation causes (i) an increase of the photoionization cross sections by more than a factor of 3; and (ii) the appearance of resonances in the exciting-photon energy range of the doubly excited states. The predictions are supported by a good agreement between length and velocity results obtained after taking into account the higher-order perturbation theory corrections.
关键词： angular distribution,two-photon ionization,above-threshold ionization,many-electron correlations,argon,generalized cross sections
更新于2025-09-23 15:23:52
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Uncertainty budgets of major ozone absorption cross sections used in UV remote sensing applications
摘要： Detailed uncertainty budgets of three major ultraviolet (UV) ozone absorption cross-section datasets that are used in remote sensing application are provided and discussed. The datasets are Bass–Paur (BP), Brion–Daumont–Malicet (BDM), and the more recent Serdyuchenko–Gorshelev (SG). For most remote sensing application the temperature dependence of the Huggins ozone band is described by a quadratic polynomial in temperature (Bass–Paur parameterization) by applying a regression to the cross-section data measured at selected atmospherically relevant temperatures. For traceability of atmospheric ozone measurements, uncertainties from the laboratory measurements as well as from the temperature parameterization of the ozone cross-section data are needed as input for detailed uncertainty calculation of atmospheric ozone measurements. In this paper the uncertainty budgets of the three major ozone cross-section datasets are summarized from the original literature. The quadratic temperature dependence of the cross-section datasets is investigated. Combined uncertainty budgets is provided for all datasets based upon Monte Carlo simulation that includes uncertainties from the laboratory measurements as well as uncertainties from the temperature parameterization. Between 300 and 330 nm both BDM and SG have an overall uncertainty of 1.5 %, while BP has a somewhat larger uncertainty of 2.1 %. At temperatures below about 215 K, uncertainties in the BDM data increase more strongly than the others due to the lack of very low temperature laboratory measurements (lowest temperature of BDM available is 218 K).
关键词： uncertainty budgets,Monte Carlo simulation,temperature dependence,UV remote sensing,ozone absorption cross sections
更新于2025-09-23 15:21:21
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Energy transfer phenomenon of Gd3+ to excited ground state of Eu3+ ions in Li2O-BaO-Gd2O3-SiO2-Eu2O3 glasses
摘要： Li2O-BaO-Gd2O3-SiO2 glasses with different concentration of Eu3+ ions were developed by the traditional melt quenching technique and characterized via FTIR, absorption, excitation, emission and CIE color coordinates analysis for visible red emission application. The FTIR shows strong band at position 740 cm-1 which is attributed to Si-O-Si symmetric stretching mode. Density and molar volume of LBGSEu glasses increases with Eu3+ ions concentration. The covalent nature of bond between the Eu3+ ions and surrounding ligands was confirmed from the bonding parameter (δ). From absorption spectra JO-parameters and oscillator strength are evaluated for LBGSEu6 glass. From JO-parameters, Eu3+ ions have asymmetric coordination environment and stronger covalency. The phonon line PSB (22522 cm-1) confirm the phonon energy ≈ 971 cm-1, that corresponds to the energy of one phonon associated with maximum energy of the vibrational mode couple to Eu3+ ions. Under 275 nm and 393 nm excitation, intense red emission was observed at 613 nm, we observe efficient energy transfer phenomena from Gd3+ → Eu3+ in these glasses. Increasing trend of IR with increasing concentration of Eu2O3 indicates the asymmetric environment around Eu3+ ions in LBGS. Moreover from JO analysis, LBGS glasses have high capability for red laser device with high lasing power and energy extraction ratio. The fluorescence lifetimes show decreasing trend in lifetime with increasing concentration of Eu2O3 is due to radiative transition. From CIE color coordinate, the CIE color coordinates of LBGSEu6 glass fall in reddish region close to orange region and can be useful for optical display devices.
关键词： Judd-Ofelt analysis,Silicate glasses,Energy transfer,emission cross sections,Rare earth
更新于2025-09-23 15:21:01
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DFT calculations of energy dependent XPS valence band spectra
摘要： In the past few years it became regularly possible to measure valence band X-ray photoelectron spectra (XPS) using variable excitation energies. This ranges from UV-light to conventional X-ray sources (like Al Kα) all the way to synchrotron radiation with energies of several keV. In order to explain the observed variations in intensity with respect to the excitation energy, we performed XPS calculations using the WIEN2k code. The new PES module computes the XPS spectra using a combination of partial density of states times excitation-energy-dependent atomic-orbital cross sections. It considers as additional correction the charge fraction of the corresponding orbital located inside the atomic spheres. The resulting XPS spectra are compared with experimental data for SiO2, PbO2, CeVO4, In2O3 and ZnO at different excitation energies and in general good agreement between the simulated and experimental spectra has been achieved. In some cases significant unexpected contributions like Pb-6d in PbO2 or Zn-4p in ZnO appear and explain some features in the experimental spectra which previously have not been identified.
关键词： Valence bands,XPS,Density functional theory,APW,Orbital cross sections
更新于2025-09-23 15:21:01
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states of Rb in simultaneous magneto-optical trapping of Rb and Hg
摘要： We report the measurement of the photoionization cross sections of the 5S1/2 and 5P3/2 states of 87Rb in a two-species Hg and Rb magneto-optical trap (MOT) by the cooling laser for Hg. The photoionization cross sections of Rb in the 5S1/2 and 5P3/2 states at 253.7 nm are determined to be 1+4.3 × 10?20 cm2 and 4.63(30) × 10?18 cm2, respectively. To measure the 5S1/2 and 5P3/2 state fractions in the MOT we detected the photoionization rate of the 5P3/2 state by an additional 401.5 nm laser. The photoionization cross section of Rb in the 5P3/2 state at 401.5 nm is determined to be 1.18(10) × 10?17 cm2.
关键词： Hg,laser cooling,Rb,magneto-optical trap,photoionization cross sections
更新于2025-09-23 15:21:01
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Dispersion properties of uniform trapezoidal optical waveguides
摘要： A method for calculation of the propagation constant of guided modes in the optical waveguides with trapezoidal cross-sections is proposed. The method enables to calculate a propagation constant correction factor that arises due to perturbations of the cross-section of a reference rectangular waveguide. The correction factor is analytically calculated within the framework of the coupled-mode theory. A re?ned form of the coupling coe?cient is obtained owing to the application of a concept of e?ective excitation sources and accurate account of boundary conditions. An impact of the waveguide cross-section shape on its dispersion properties is analysed. The necessity to take into account the proposed form of the coupling coe?cient is demonstrated by comparison of the simulation results with other methods of dispersion calculation.
关键词： coupled-mode theory,optical waveguides,trapezoidal cross-sections,dispersion properties,propagation constant
更新于2025-09-23 15:19:57
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Ultraviolet absorption cross-section measurements of shock-heated O2 from 2,000a??8,400 K using a tunable laser
摘要： Accurate spectroscopic modeling is critical when measuring time-resolved, state-specific chemical kinetics of diatomic molecules. Here, a spectroscopic model (Stanford model) was developed to accurately simulate oxygen absorption cross-sections in the Schumann-Runge system for non-equilibrium conditions. Cross-sections of shock-heated oxygen (O2) have been measured using a picosecond pulsed ultraviolet (UV) laser, and the viability of two spectroscopic models has been demonstrated. Measurements were taken behind reflected shocks in 2% and 5% O2 in argon (Ar) mixtures around 211.2 nm and 236.9 nm up to initial post-reflected shock temperatures of 10,700 K. Cross-sections were plotted against vibrational temperature and compared to calculated cross-sections from the Stanford model and the Adjusted Spectrum model. Vibrational temperatures for cross-section measurements were calculated for plateaus and peaks in experimental absorbances using a Bethe-Teller relaxation model up to 6,000 K and a steady-state approach above 6,000 K. Vibrational temperatures calculated using the steady-state approach were 3–5% higher than coupled vibration-dissociation (CVD) calculations. The experimental cross-sections agree to within 15% of the Stanford model for both wavelength regimes.
关键词： Spectroscopy,Oxygen,High-temperature,Chemical kinetics,Ultraviolet absorption,Shock tube,Cross-sections,Lasers
更新于2025-09-23 15:19:57
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<i>Ab initio</i> quantum-chemical computations of the absorption cross sections of HgX <sub/>2</sub> and HgXY (X, Y = Cl, Br, and I): molecules of interest in the Earth's atmosphere
摘要： The electronic-structure properties of the low-lying electronic states and the absorption cross sections (σ(E)) of mercury halides HgCl2, HgBr2, HgI2, HgBrCl, HgClI, and HgBrI have been determined within the UV-vis spectrum range (170 nm ≤ λphoton ≤ 600 nm) by means of the DKH3-MS-CASPT2/SO-RASSI quantum-chemical methodology (with the ANO-RCC basis set) and a semi-classical computational strategy based on nuclear sampling for simulating the band shapes. Computed band energies show a good agreement with the available experimental data for HgX2 with errors around 0.1–0.2 eV; theoretical and σ(E) are within the same order of magnitude. For the mixed HgXY compounds, the present computed data allow us to interpret previously proposed absorption bands estimated from the spectra of the parent molecules HgX2 and HgY2, measured in methanol solution. The analyses performed on the excited-state electronic structure and its changes around the Franck–Condon region provide a rationale on the singlet–triplet mixing of the absorption bands and the heavy-atom effect of the Hg compounds. Furthermore, the present benchmark of HgX2 and HgXY absorption σ values together with the previous benchmark of the electronic-structure properties of HgBr2 [see S. P. Sitkiewicz, et al., J. Chem. Phys., 2016, 145, 244304] has been helpful to set up a methodological and computational protocol which shall be used for predicting the atmospheric absorption and photolysis properties of several Hg compounds present in the atmospheric cycle of Hg.
关键词： semi-classical approach,quantum-chemical computations,Earth's atmosphere,UV-vis spectrum,spin-orbit coupling,mercury halides,absorption cross sections
更新于2025-09-19 17:15:36