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Distinguishing Zigzag and Armchair Edges on Graphene Nanoribbons by X-ray Photoelectron and Raman Spectroscopies
摘要： Graphene nanoribbons (GNRs) have recently emerged as alternative 2D semiconductors owing to their fascinating electronic properties that include tunable band gaps and high charge-carrier mobilities. Identifying the atomic-scale edge structures of GNRs through structural investigations is very important to fully understand the electronic properties of these materials. Herein, we report an atomic-scale analysis of GNRs using simulated X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy. Tetracene with zigzag edges and chrysene with armchair edges were selected as initial model structures, and their XPS and Raman spectra were analyzed. Structurally expanded nanoribbons based on tetracene and chrysene, in which zigzag and armchair edges were combined in various ratios, were then simulated. The edge structures of chain-shaped nanoribbons composed only of either zigzag edges or armchair edges were distinguishable by XPS and Raman spectroscopy, depending on the edge type. It was also possible to distinguish planar nanoribbons consisting of both zigzag and armchair edges with zigzag/armchair ratios of 4:1 or 1:4, indicating that it is possible to analyze normally synthesized GNRs because their zigzag to armchair edge ratios are usually greater than 4 or less than 0.25. Our study on the precise identification of GNR edge structures by XPS and Raman spectroscopy provides the groundwork for the analysis of GNRs.
关键词： X-ray photoelectron spectroscopy,Graphene nanoribbons,armchair edges,zigzag edges,Raman spectroscopy
更新于2025-09-04 15:30:14
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Rembrandt's <i>An Old Man in Military Costume</i> : Combining hyperspectral and MA-XRF imaging to understand how two paintings were painted on a single panel
摘要： Over the past several decades the painting An Old Man in Military Costume by Rembrandt Harmensz van Rijn (ca. 1630–31; J. Paul Getty Museum, 78.PB.246) has been the subject of a number of investigations carried out in order to better visualize a second painting beneath the surface figure. The underlying image – the head and shoulders of a man wearing a cloak – is oriented 180 degrees from the upper image and appears to be fairly complete. Scanning macro x-ray fluorescence (XRF) spectroscopy reveals the face is painted with lead white and a mercury-(likely vermilion), and the cloak is painted with a copper-containing pigment. Following the revelation and digital color reconstruction of the underlying figure, a number of questions still remained. Here, through the use of infrared reflectance imaging spectroscopy (i.e., hyperspectral imaging) and macro-XRF imaging spectroscopy, together with cross-sections taken from targeted areas, the sequence of painting in both compositions was explored. Of particular interest was the discovery of evidence of multiple attempts to situate the lower figure, and the subsequent application of a blocking-out layer over the lower figure before the artist rotated the panel and executed the upper figure. In addition, examination of the placement of the two images on the panel adds to our understanding of the subtle complexities of Rembrandt’s working process.
关键词： re-use of painting supports,Early Rembrandt,infrared reflectance imaging spectroscopy,X-ray fluorescence imaging spectroscopy
更新于2025-09-04 15:30:14
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Point defect chemistry of donor-doped bismuth titanate ceramic
摘要： This communication reports on the defect chemistry at room temperature of barium (Ba) doped bismuth titanate (Bi4Ti3O12), emphasizing the influence of the point defects on its electrical properties. Pure and Ba doped Bi4Ti3O12 were prepared by a conventional solid-phase reaction technique. The addition of Ba into the crystal structure of Bi4Ti3O12 was monitored by X-ray diffraction measurements combined with Rietveld refinement studies where it was determined that Ba occupies the bismuth (Bi) lattice sites as well as the presence of oxygen vacancies (V??O). The characterization of the point defects was carried out using impedance and electron spin resonance spectroscopies where the results support the models of compensation mechanisms dominated by electrical positive charges (h?) and oxygen vacancies (V??O).
关键词： defect chemistry,X-ray diffraction,Rietveld refinement,impedance spectroscopy,solid-phase reaction,barium doped bismuth titanate,electron spin resonance spectroscopy,electrical properties,oxygen vacancies
更新于2025-09-04 15:30:14
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Simulating Fluorescence Detected Two-Dimensional Electronic Spectroscopy of Multi-Chromophoric Systems
摘要： We present a theory for modeling fluorescence detected two-dimensional electronic spectroscopy of multichromophoric systems. The theory is tested by comparison of the predicted spectra of the light-harvesting complex LH2 with experimental data. A qualitative explanation of the strong cross-peaks as compared to conventional two-dimensional electronic spectra is given. The strong cross-peaks are attributed to the clean ground state signal that is revealed when the annihilation of exciton pairs created on the same LH2 complex cancels oppositely-signed signals from the doubly-excited state. This annihilation process occurs much faster than the non-radiative relaxation. Furthermore, the lineshape difference is attributed to slow dynamics, exciton delocalization within the bands and intraband exciton-exciton annihilation. This is in line with existing theories presented for model systems. We further propose the use of time-resolved fluorescence detected two-dimensional spectroscopy to study state resolved exciton-exciton annihilation.
关键词： fluorescence detected two-dimensional electronic spectroscopy,multichromophoric systems,light-harvesting complex LH2,exciton-exciton annihilation,time-resolved fluorescence detected two-dimensional spectroscopy
更新于2025-09-04 15:30:14
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Efficient Chemical Synthesis of Functional Rare Earth Orthoborates Nanosheets and Their Photoluminescence Studies
摘要： In contrast to routine methods, LaxY1?xBO3:Eu3+ and Lay Lu1?y BO3:Eu3+ were ef?ciently prepared by a supersonic microwave co-assistance method within 60 minutes at 90 (cid:2)C. Orderly aggregated nanosheets were formed in high yields by preferential crystal growth processes. More importantly, it has never been reported that the magnetic-dipole transition with orange-color emissions (5D0 → 7F1) could be ?nely tuned based on the concentration variation of lanthanum elements. The electronic dipole transition (5D0 → 7F2) increases gradually when La/Y and La/Lu ratios are 4/1 and 7/3 respectively.
关键词： Microwave,Supersonic,Structural,Spectroscopy,Optical Materials and Properties
更新于2025-09-04 15:30:14
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Thermal atomic layer deposition of Sn metal using SnCl <sub/>4</sub> and a vapor phase silyl dihydropyrazine reducing agent
摘要： This work explores a novel, thermal atomic layer deposition (ALD) process to deposit tin metal at a low temperature. The authors employ 1,4-bis(trimethylsilyl)-1,4-dihydropyrazine (DHP) to reduce SnCl4 on silicon substrates. The authors explored a range of temperatures between 130 and 210 °C to determine the ALD window, which was found to be 170–210 °C. The authors show that this process yields a growth rate of ～0.3 ? per cycle at 190 °C. Furthermore, X-ray photoelectron spectroscopy results showed that the ?lm impurities are reduced for depositions within the ALD window. The reaction mechanism was explored using in situ mass spectrometry and in situ quartz crystal microbalance (QCM). Within the ALD temperature window, the QCM results showed a saturated mass gain during the SnCl4 exposure and a net mass loss during the DHP dose. Consistent with the QCM results, in situ mass spectroscopy data indicate that the DHP exposure step removes surface Cl via formation of volatile trimethylsilyl chloride and pyrazine by-products, effectively reducing the oxidation state of surface-bound Sn. This work is the ?rst thermal Sn metal ALD process to be reported in literature and the oxidation/reduction chemistry presented here may be applied to other metal precursors, increasing the applicability of metal ALD use in industry.
关键词： quartz crystal microbalance,X-ray photoelectron spectroscopy,ALD window,SnCl4,mass spectrometry,tin metal,thermal atomic layer deposition,DHP
更新于2025-09-04 15:30:14
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Diagnostics of the Phase Composition of Lead-Zirconate-Titanate Films according to Raman Spectra: Phase Identification
摘要： The problem concerning the diagnostics of the phase composition of lead-zirconate-titanate (PZT) films under conditions of overlapping Raman spectra is solved via applied mathematical statistics. The proposed phase-identification method based on reference spectra is implemented using different Raman-spectrum regions measured on the surface of multiphase PZT films. It is demonstrated that the identification of phases, as well as determination of their concentration, must be performed using the spectral range in which the calculated first principal components of the set of Raman spectra differ to the greatest extent from each other.
关键词： phase identification,Raman spectroscopy,principal-component method,spectrum overlapping
更新于2025-09-04 15:30:14
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[IEEE 2018 48th European Microwave Conference (EuMC) - Madrid, Spain (2018.9.23-2018.9.27)] 2018 48th European Microwave Conference (EuMC) - Non-invasive Detection and Monitoring of Sustained Glycemic Fluctuations using Mm-Wave Spectroscopy
摘要： The biomedical industry has prominently grown during the last decades that has led to the introduction of new non-invasive techniques in the medical field. Particularly, microwave and mm-wave spectroscopy are good candidates for such goals. Recently, we have demonstrated that mm-wave spectroscopy in the W-band has great potential for the non-invasive detection of hyperglycemia typically associated to diabetes using animal models. In such approach a clear discrimination, based on blind classification, between hyperglycemic and control cases was achieved. In this work, the same spectroscopic technique is used to dynamically detect and monitor drug-induced diabetes on a group of mice. Our results provide strong evidence that sustained glycemic fluctuations can be closely followed by the proposed method with a temporal resolution of a few days.
关键词： Mm-wave,Diabetes,Hyperglycemia,Non-invasive diagnostics,spectroscopy,Functional Principal Component Analysis
更新于2025-09-04 15:30:14
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Investigation of the Atomic Structure of Ge-Sb-Se Chalcogenide Glasses
摘要： Glasses with composition of GexSb40-xSe60 (x= 40, 35, 32, 27, 20, 15 at. %) have been synthesized. Neutron and X-ray diffraction techniques were used to study the atomic glassy structure, and Reverse Monte Carlo (RMC) simulations were applied to model the 3-dimensional atomic configurations and thorough mapping of the atomic parameters, such as first and second neighbour distances, coordination numbers, and bond-angle distributions. The results are explained with formation of GeSe4 and SbSe3 structural units, which correlate with the Ge/Sb ratio. For all the studied compositions, the Ge-Se, Sb-Se, Ge-Ge, and Se-Se bonds are significant. RMC simulations reveal the presence of Ge-Sb and Sb-Sb bonds, being dependent on Ge/Sb ratio. All atomic compositions satisfy formal valence requirements, i.e., Ge is fourfold coordinated, Sb is threefold coordinated, and Se is twofold coordinated. By increasing the Sb content, both the Se-Ge-Se bonds angle of 107±3° and Se-Sb-Se bonds angle of 118±3° decrease, respectively, indicating distortion of the structural units. Far infrared Fourier Transform spectroscopic measurements conducted in the range of 50-450 cm-1 of oblique (75°) incidence radiation have revealed clear dependences of the IR band’s shift and intensity on the glassy composition, showing features around x=27 at.% supporting the topological phase transition to a stable rigid network consisting mainly of SbSe3 pyramidal and GeSe4 tetrahedral clusters. These results are in agreement with the Reverse Monte Carlo models, which define the Ge and Sb environment.
关键词： X-ray diffraction,chalcogenide glasses,atomic structure,FTIR spectroscopy,Ge-Sb-Se,neutron diffraction,Reverse Monte Carlo
更新于2025-09-04 15:30:14
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Raman Spectroscopy for Process Analytical Technologies of Pharmaceutical Secondary Manufacturing
摘要： As the process analytical technology (PAT) mindset is progressively introduced and adopted by the pharmaceutical companies, there is an increasing demand for effective and versatile real-time analyzers to address the quality assurance challenges of drug manufacturing. In the last decades, Raman spectroscopy has emerged as one of the most promising tools for non-destructive and fast characterization of the pharmaceutical processes. This review summarizes the achieved results of the real-time application of Raman spectroscopy in the field of the secondary manufacturing of pharmaceutical solid dosage forms, covering the most common secondary process steps of a tablet production line. In addition, the feasibility of Raman spectroscopy for real-time control is critically reviewed, and challenges and possible approaches to moving from real-time monitoring to process analytically controlled technologies (PACT) are discussed.
关键词： secondary pharmaceutical manufacturing,process analytical technology,process analytically controlled technology,Raman spectroscopy
更新于2025-09-04 15:30:14