1998 ◽  
Vol 39 (6) ◽  
pp. 833-838 ◽  
Author(s):  
Yu. A. Babanov ◽  
A. V. Ryazhkin ◽  
A. F. Sidorenko ◽  
L. A. Blaginina

2010 ◽  
Vol 65 (8-9) ◽  
pp. 720-724 ◽  
Author(s):  
Carlos J. Cobos ◽  
Adela E. Croce

The UV-visible absorption spectrum of the recently reported CF3OSO3 radical has been studied by using the time-dependent generalization of the density functional theory (TDDFT). For this a set of eleven hybrid functionals combined with the 6-311+G(3df) basis set were employed. The main features of the three experimental absorption bands of CF3OSO3 recorded over the 220 - 530 nm range are well reproduced by the calculations. A dissociation enthalpy for the CF3O-SO3 bond of 19.1 kcal mol−1 is predicted at the BAC-G3MP2//B3LYP/6-311+G(3df) level of theory


2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Zakhar V. Reveguk ◽  
Evgeny V. Khoroshilov ◽  
Andrey. V. Sharkov ◽  
Vladimir A. Pomogaev ◽  
Andrey A. Buglak ◽  
...  

Abstract We have studied the excited-state dynamics for the i-motif form of cytosine chains (dC)10, using the ultrafast fluorescence up-conversion technique. We have also calculated vertical electronic transition energies and determined the nature of the corresponding excited states in a model tetramer i-motif structure. Quantum chemical calculations of the excitation spectrum of a tetramer i-motif structure predict a significant (0.3 eV) red shift of the lowest-energy transition in the i-motif form relative to its absorption maximum, which agrees with the experimental absorption spectrum. The lowest excitonic state in i-(dC)10 is responsible for a 2 ps red-shifted emission at 370 nm observed in the decay-associated spectra obtained on the femtosecond time-scale. This delocalized (excitonic) excited state is likely a precursor to a long-lived excimer state observed in previous studies. Another fast 310 fs component at 330 nm is assigned to a monomer-like locally excited state. Both emissive states form within less than the available time resolution of the instrument (100 fs). This work contributes to the understanding of excited-state dynamics of DNA within the first few picoseconds, which is the most interesting time range with respect to unraveling the photodamage mechanism, including the formation of the most dangerous DNA lesions such as cyclobutane pyrimidine dimers.


1982 ◽  
Vol 60 (5) ◽  
pp. 619-627 ◽  
Author(s):  
A. Scacco ◽  
P. W. M. Jacobs

Thorough annealing on crystals of KBr.Sn2+ results in significant changes in their absorption spectra. These changes have been interpreted as the effect of the annealing on the relative concentration of different types of Sn2+ centres: isolated Sn2+ substitutional ions ("cubic" centres) and Sn2+–cation vacancy complexes ("tetragonal" and "rhombic" centres). The line shape of the optical absorption has been calculated theoretically, by diagonalizing the complete 12 × 12 Hamiltonian matrix, for cubic centres only, for tetragonal centres only, and for different relative concentrations of cubic and tetragonal centres. The experimental absorption spectra of KBr:Sn2+ crystals that have undergone various annealing treatments are in good agreement with theoretical spectra calculated for appropriate mixtures of the above centres. These results confirm that thorough annealing increases the fraction of isolated Sn2+ substitutional ions at the expense of the Sn2+–cation vacancy complexes. The consistency of the theoretical model is demonstrated by the agreement of the calculated moments of the absorption bands of KBr:Sn2+ with the experimentally derived values.


Author(s):  
С.А. Немов ◽  
Ю.В. Улашкевич ◽  
А.А. Рулимов ◽  
А.Е. Демченко ◽  
А.А. Аллаххах ◽  
...  

AbstractFor p -Bi_2Te_3 crystals grown by the Czochralski method, the temperature dependences of the conductivity, Hall coefficient, thermoelectric power (α), and transverse Nernst–Ettingshausen coefficient are obtained experimentally in the temperature range 77–450 K. The transmittance spectrum in the range 400–5250 cm^–1 is recorded at room temperature. It is shown that, to interpret the temperature dependences of the scattering parameter r and the ratio of the thermoelectric power to temperature (α/ T ), it is essential to take into account the complex valence-band structure and the contribution of heavy holes to transport phenomena. Estimations of the energy band parameters in the context of the two-band model give a hole effective mass close to the free electron mass and the energy gap between nonequivalent extrema at a level of several hundredths of eV. In the absorption spectrum derived from the transmittance spectrum, a sharp increase in absorption defined by indirect interband transitions with the band gap E _ g ≈ 0.14 eV is observed in the region of frequencies ν ≥ 1000 cm^–1. The absorption spectrum calculated from the reflectance data using the Kramers–Kronig relations is in agreement with the experimental absorption spectrum.


2019 ◽  
Vol 107 (3) ◽  
pp. 305
Author(s):  
Mengmei Geng ◽  
Yuting Long ◽  
Tongqing Liu ◽  
Zijuan Du ◽  
Hong Li ◽  
...  

Surface-enhanced Raman Scattering (SERS) fiber probe provides abundant interaction area between light and materials, permits detection within limited space and is especially useful for remote or in situ detection. A silver decorated SERS fiber optic probe was prepared by hydrothermal method. This method manages to accomplish the growth of silver nanoparticles and its adherence on fiber optic tip within one step, simplifying the synthetic procedure. The effects of reaction time on phase composition, surface plasmon resonance property and morphology were investigated by X-ray diffraction analysis (XRD), ultraviolet-visible absorption spectrum (UV-VIS absorption spectrum) and scanning electron microscope (SEM). The results showed that when reaction time is prolonged from 4–8 hours at 180 °C, crystals size and size distribution of silver nanoparticles increase. Furthermore, the morphology, crystal size and distribution density of silver nanoparticles evolve along with reaction time. A growth mechanism based on two factors, equilibrium between nucleation and growth, and the existence of PVP, is hypothesized. The SERS fiber probe can detect rhodamin 6G (R6G) at the concentration of 10−6 M. This SERS fiber probe exhibits promising potential in organic dye and pesticide residue detection.


2013 ◽  
Vol E96.C (10) ◽  
pp. 1311-1318 ◽  
Author(s):  
Kyoya TAKANO ◽  
Shuhei AMAKAWA ◽  
Kosuke KATAYAMA ◽  
Mizuki MOTOYOSHI ◽  
Minoru FUJISHIMA

2020 ◽  
Vol 16 (4) ◽  
pp. 556-567
Author(s):  
Asma Khalil ◽  
Zubair Ahmad ◽  
Farid Touati ◽  
Mohamed Masmoudi

Background: The photo-absorption and light trapping through the different layers of the organic solar cell structures are a growing concern now-a-days as it affects dramatically the overall efficiency of the cells. In fact, selecting the right material combination is a key factor in increasing the efficiency in the layers. In addition to good absorption properties, insertion of nanostructures has been proved in recent researches to affect significantly the light trapping inside the organic solar cell. All these factors are determined to expand the absorption spectrum and tailor it to a wider spectrum. Objective: The purpose of this investigation is to explore the consequence of the incorporation of the Ag nanostructures, with different sizes and structures, on the photo absorption of the organic BHJ thin films. Methods: Through a three-dimensional Maxwell solver software, Lumerical FDTD, a simulation and comparison of the optical absorption of the three famous organic materials blends poly(3- hexylthiophene): phenyl C71 butyric acid methyl ester (P3HT:PCBM), poly[N-9″-heptadecanyl-2,7- carbazole-alt-5,5-(4′,7′-di-2-thienyl-2′,1′,3′-benzothiadiazole)]: phenyl C71 butyric acid methyl ester (PCDTBT:PCBM) and poly[2,6-(4,4-bis-(2-ethylhexyl)-4H-cyclopenta[2,1-b;3,4-b′]dithiophene)-alt- 4,7-(2,1,3-benzothiadiazole)]: phenyl C71 butyric acid methyl ester (PCDPDTBT:PCBM) has been conducted. Furthermore, FDTD simulation study of the incorporation of nanoparticles structures with different sizes, in different locations and concentrations through a bulk heterojunction organic solar cell structure has also been performed. Results: It has been demonstrated that embedding nanostructures in different locations of the cell, specifically in the active layer and the hole transporting layer had a considerable effect of widening the absorption spectrum and increasing the short circuit current. The effect of incorporation the nanostructures in the active layer has been proved to be greater than in the HTL. Furthermore, the comparison results showed that, PCDTBT:PCBM is no more advantageous over P3HT:PCBM and PCPDTBT:PCBM, and P3HT:PCBM took the lead and showed better performance in terms of absorption spectrum and short circuit current value. Conclusion: This work revealed the significant effect of size, location and concentration of the Ag nanostructures while incorporated in the organic solar cell. In fact, embedding nanostructures in the solar cell widen the absorption spectrum and increases the short circuit current, this result has been proven to be significant only when the nanostructures are inserted in the active layer following specific dimensions and structures.


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