Search results for "Electron transition"
showing 10 items of 58 documents
Unveiling Electronic Transitions in Three Novel Chiral Azo-Compounds Using Linear and Nonlinear Circular Dichroism: A Theoretical−Experimental Study
2011
Herein, we report on the experimental and theoretically study of the linear absorption, electronic circular dichroism (ECD) spectra, as well as the two-photon absorption circular-linear dichroism measurements of three different chiral azo derivatives in dimethylsulfoxide solution. Using potential energy surfaces and frontier orbital analysis, we established the most stable conformation for each molecule and elucidated their different electronic transitions. Our theoretical calculations allowed us to unambiguously identify the spectral position of such transitions and correlate them with the spectral profiles observed in the two-photon absorption spectra. To further elucidate the characteris…
Optical Properties of Natural and Synthetic Beryl Crystals
2015
The results of investigation of photoluminescence and UV-Visible absorption spectra of natural beryl crystals from Ural Mountains before and after fast neutron irradiation and synthetic crystal grown in Belarus and Russia are presented. Photoluminescence (PL) spectra of synthetic beryl crystals contain a broad band with maxima 740 nm excited both by UV light (λex = 260 nm, 271 nm) and laser excitation (λex =263 nm). This band is connected with Fe 2+ ions. The temperature lowering down to 8 K leads to appearance of narrow lines in the 680 - 720 nm regions. Emission lines observed in the luminescence spectra are connected with electron transition 2 Eg→ 4 A2g of the Cr 3+ ions: R-lines (682.5 …
Colour centres in LiBaF3 crystals
1998
Abstract The origin of the absorption bands in LiBaF 3 created by X-ray irradiation at RT has been investigated. It is found that three absorption bands at 270, 320 and 430 nm represent different electron transitions within a radiation defect effectively created in LiBaF 3 single crystals. Following the Mollwo–Ivey relation we discuss investigations of optical dichroism, magnetic optical dichroism, as well as the assumptions regarding the accumulation kinetics of these absorption bands, the F centre being the main radiation defect created by X-rays in undoped LiBaF 3 crystals at RT.
Enhanced nanoscopy of individual CsPbBr3 perovskite nanocrystals using dielectric sub-micrometric antennas
2020
We demonstrate an efficient, simple, and low-cost approach for enhanced nanoscopy in individual green emitting perovskite (CsPbBr3) nanocrystals via TiO2 dielectric nanoantenna. The observed three- to five-fold emission enhancement is attributed to near-field effects and emission steering promoted by the coupling between the perovskite nanocrystals and the dielectric sub-micrometric antennas. The dark-field scattering configuration is then exploited for surface-enhanced absorption measurements, showing a large increase in detection sensitivity, leading to the detection of individual nanocrystals. Due to the broadband spectral response of the Mie sub-micrometric antennas, the method can be e…
<title>Coumarin fluorescent probes by electro-optical and laser spectrofluorimetry methods</title>
1997
Modified electro-optical absorption and emission methods were used to measure the dipole moments of six coumarin fluorescent probes (CU1, CU4, CU7, CU30, CU120, CU334) in the equilibrated ground, excited Franck-Condon and equilibrated excited states. The measurements were performed in cyclohexane and dioxane at room temperature. The equilibrated ground and excited states dipole measured by electro-optical methods are compared with those derived from other measurements techniques and from semiempirical calculations. Experiments and calculations performed in this work reveal a set of anomalous and interesting properties of CU7 and CU30 in solutions. The spectral dependence of some electro-opt…
First-principles simulations on the aggregation of F centers in BaF2: R centers
2011
Abstract F center (an electron trapped in the fluorine vacancy) and R center (a defect composed of three F centers) in BaF 2 crystal, have been studied by using density functional theory (DFT) with hybrid exchange potentials, namely DFT-B3PW. Our calculations show that the F -center transfer barrier is equal to 1.83 eV. During the F -center transfer, the trapped electron is more delocalized than that in the static F -center case, and the gap between defect leveland CB in the α-spin state decreases obviously. The association energy calculations on R centers indicate stable aggregations of isolated F centers. During F -center aggregation, a considerable covalency between two neighbor fluorine…
Ab initio calculations for the F-center transfer and R centers in SrF2
2013
We have simulated the F-center transfer and R center in SrF2 crystal by using density functional theory (DFT) with a hybrid B3PW description of exchange and correlation. Our calculations show that the F-center diffusion barrier is equal to 1.84 eV. During the F-center transfer, the trapped electron is more delocalized than that in the regular F-center case, and the gap between defect level and conduction bands (CB) in the a-spin state decreases. The formation energy calculations of R center show the trend of F centers to aggregate in SrF2. During the F-center aggregation, a considerable covalency forms between two neighboring fluorine vacancies with trapped electrons. Three incompletely pai…
Self-Assembly of Supramolecular Polymers of N-Centered Triarylamine Trisamides in the Light of Circular Dichroism: Reaching Consensus between Electro…
2020
The self-assembly of chiral supramolecular polymers is an intricate process that spans a wide range of length scales. Circular dichroism techniques are ideal to study this process as they provide information on the molecular scale but are at the same time also sensitive probes of the long-range interactions that control the growth and morphology of these polymers. As yet, Electronic Circular Dichroism that uses electronic transitions as a probe has by far been the method of choice while Vibrational Circular Dichroism, which uses vibrational transitions to probe structure, is much less employed. Here, we report experimental and theoretical studies of the self-assembly of helical supramolecul…
Analysis of the Electronic Structure of Non-Spherical Ligand-Protected Metal Nanoclusters: The Case of a Box-Like Ag67
2016
In this work we introduce a new strategy to investigate the electronic shell structure of ligand-protected metal nanoclusters of polyhedral core shape. The central idea is to identify the symmetry of the Kohn–Sham molecular orbitals of an atomistic structure based on their projection onto the electronic states of a jellium system with a similar shape of the background charge density. Herein, we study the connection between a reduced atomistic model of the recently reported box-like [Ag67(SR)32(PR3)8]3+ nanocluster and a jellium box consisting of 32 free electrons. With this approach, we determine the symmetry of electronic states of the metal core and identify those that are involved in the…
Electrochemical treatment of aqueous solutions containing one or many organic pollutants at boron doped diamond anodes. Theoretical modeling and expe…
2012
The electrochemical oxidation of organics in water at boron doped diamonds (BDD) was experimentally investigated with the aim to discuss the correlations among the conversion of the pollutants and the instantaneous current efficiency ICE with the operative conditions. A simple theoretical model previously developed for the oxidation of oxalic acid accounting for the cases of mass transfer control, oxidation reaction control and mixed kinetic regimes was adopted and extended to challenge its predictive capability in the case of organics of different nature and in systems with more pollutants. A quite good agreement, between theoretical predictions and experimental data pertaining to the elec…