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1.
2.
ABSTRACTQM(UB3LYP)/MM(AMBER) calculations were performed for the locations of the transition structure (TS) of the oxygen–oxygen (O–O) bond formation in the S4 state of the oxygen-evolving complex (OEC) of photosystem II (PSII). The natural orbital (NO) analysis of the broken-symmetry (BS) solutions was also performed to elucidate the nature of the chemical bonds at TS on the basis of several chemical indices defined by the occupation numbers of NO. The computational results revealed a concerted bond switching (CBS) mechanism for the oxygen–oxygen bond formation coupled with the one-electron transfer (OET) for water oxidation in OEC of PSII. The orbital interaction between the σ-HOMO of the Mn(IV)4–O(5) bond and the π*-LUMO of the Mn(V)1=O(6) bond plays an important role for the concerted O–O bond formation for water oxidation in the CaMn4O6 cluster of OEC of PSII. One electron transfer (OET) from the π-HOMO of the Mn(V)1=O(6) bond to the σ*-LUMO of the Mn(IV)4–O(5) bond occurs for the formation of electron transfer diradical, where the generated anion radical [Mn(IV)4–O(5)]-? part is relaxed to the ?Mn(III)4?…?O(5)- structure and the cation radical [O(6)=Mn(V)1]+ ? part is relaxed to the +O(6)–Mn(IV)1? structure because of the charge-spin separation for the electron-and hole-doped Mn–oxo bonds. Therefore, the local spins are responsible for the one-electron reductions of Mn(IV)4->Mn(III)4 and Mn(V)1->Mn(IV)1. On the other hand, the O(5)- and O(6)+ sites generated undergo the O–O bond formation in the CaMn4O6 cluster. The Ca(II) ion in the cubane- skeleton of the CaMn4O6 cluster assists the above orbital interactions by the lowering of the orbital energy levels of π*-LUMO of Mn(V)1=O(6) and σ*-LUMO of Mn(IV)4–O(5), indicating an important role of its Lewis acidity. Present CBS mechanism for the O–O bond formation coupled with one electron reductions of the high-valent Mn ions is different from the conventional radical coupling (RC) and acid-base (AB) mechanisms for water oxidation in artificial and native photosynthesis systems. The proton-coupled electron transfer (PC-OET) mechanism for the O–O bond formation is also touched in relation to the CBS-OET mechanism. 相似文献
3.
We investigate theoretically the effects of optical absorption and saturation of the non-linear index of refraction on the
bistability of non-linear distributed feedback structures (NLDFBs). By assuming that the Kerr non-linearity saturates in an
exponential fashion, we obtain for the first time closed-form expressions for the so-called self-phase and cross-phase modulation
terms. Our investigation shows that both absorption and, in particular, saturation significantly affect the bistable properties
of this structure and in many cases eliminate this response completely. In some cases, however, saturation alters the NLDFB's
transfer characteristics in a potentially useful manner. We find that weak levels of saturation may increase the contrast
ratio between the intensities of the high and low bistable states. At increasing levels of saturation, where bistability is
no longer observed, we find regimes where the NLDFB structure could possibly be used for optical amplification.
This revised version was published online in November 2006 with corrections to the Cover Date. 相似文献
4.
E. Jackiewicz M. Lukasiak M. Kopcewicz K. Szpila N. Bakun-Czubarow 《Hyperfine Interactions》1992,70(1-4):993-996
Terrestrial basalt rocks considered to be a good analogues of the Martian regolith were studied by using the Mössbauer spectroscopy and X-ray diffraction. The weathering of basalts was followed by the changes of the Fe2+/Fe3+ ratio. The basalt rock undergoes alteration from primary mineral composition (olivine+pyroxene+plagioclase) through smectite to kaolinite clay with oxides and hydroxides with the increase of the Fe2+/Fe3+ ratio. 相似文献
5.
NaY zeolite samples loaded with sodium metal by vapor phase deposition have been investigated using129Xe NMR spectroscopy. At low sodium concentration, the129Xe NMR spectrum showed three resonance lines which clearly indicate the existence of distinct domains in the zeolite sample. Such an observation suggests that the diffusion of the xenon atoms into each domain only occurs with respect to the NMR time scale (2.9 ms). As the sodium concentration increases, observation of a single broad line indicate a macroscopic homogenization of the system. The shift of this line is explained in part due to a paramagnetic interaction between the xenon atoms and the unpaired electrons of particles containing an odd number of sodium atoms. The linewidth is due to the distribution of the local magnetic fields partially averaged by the rapid motion of the xenon atoms and to the statistical distribution of the sodium particles in the supercage cavities. The paramagnetic interaction vanishes with the oxidation of the sample leading to a narrowing and a shift of the line to higher magnetic fields. 相似文献
6.
S. A. Gurevich T. A. Zaraiskaya S. G. Konnikov V. M. Mikushkin S. Yu. Nikonov A. A. Sitnikova S. E. Sysoev V. V. Khorenko V. V. Shnitov Yu. S. Gordeev 《Physics of the Solid State》1997,39(10):1691-1695
The concentration and chemical state of copper in the subsurface region of Cu/SiO2 composite films obtained by simultaneous magnetron sputtering from two sources (Cu and SiO2) are determined by x-ray photoelectron spectroscopy (XPS). It is established that copper in the as-grown film is primarily in the form of unoxidized atoms dispersed in a SiO2 matrix. Annealing of the film results in practically no oxidation, but about 70% of the copper atoms condense into metallic clusters with sizes below 10 Å in the subsurface region and about 50 Å in the bulk of the film. The changes in the binding energy of core electrons, and especially in the energies of Auger electrons, are so large in this situation that photoelectron and Auger spectroscopy are efficient methods for monitoring the chemical state of this composite material. 相似文献
7.
Ya. V. Fattakhov M. F. Galyautdinov T. N. L’vova I. B. Khaibullin 《Technical Physics》1997,42(12):1457-1459
The first results regarding the formation of a two-dimensional periodic structure of local melting regions on a silicon surface
upon pulsed light irradiation are presented. The conditions are established, and the mechanism of the formation of such structures
is discussed.
Zh. Tekh. Fiz. 67, 97–99 (December 1997) 相似文献
8.
The changes in the magnetization of yttrium iron garnet (YIG) when irradiated by a pulsed neodymium laser beam with wavelength
λ=1.06 μm are investigated. Measurements are performed in the temperature range from 100 K to 600 K in various external magnetic
fields. YIG single crystals grown along the crystallographic (100), (110), and (111) directions are chosen so that the external
anisotropy of the indicated processes can be determined. Characteristic temperature intervals dominated by different mechanisms
of variation of the magnetization under the influence of a laser pulse are discussed.
Fiz. Tverd. Tela (St. Petersburg) 39, 1263–1266 (July 1997) 相似文献
9.
V. A. Nebol'sin B. M. Darinskii E. E. Popova A. A. Shchetinin 《Russian Physics Journal》1995,38(10):1023-1026
An estimate of the factors which influence the rate of growth of filamentary silicon crystals in a standard chloride system using a quartz reactor with hot walls is given. It is shown that a diffusion form of crystallization is observed under the conditions investigated.Voronezh State Technical University. Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 10, pp. 22–26, October, 1995. 相似文献
10.
To investigate local ordering and segregation phenomenon in a Ni91Pt9-alloy after sputtering and annealing a 3D optical atom probe (OAP) has been used. The specimen tips have been prepared from polycrystalline samples. To sputter the samples a separate preparation chamber with a scannable Ar-sputter-gun is connected to the OAP vessel. When necessary, the sample can be electrically heated to induce segregation and cure the altered layer. After a heat treatment of a Ni91 at. %Pt 9 at.% specimen at 1100 K the surface of a (111)-oriented specimen is enriched in platinum by a factor of two in relation to the bulk. The phenomenon of short-range ordering has been investigated on the surface and in the subsurface volume. A 3D reconstruction of this annealed NiPt specimen shows regions with high concentration of platinum that gives an indication at short-range ordering. Uniform sputtering of the tip without a heat treatment induces a decisive depletion of Pt on the surface and the following subatomic layers. The atom-probe results of specimens in thermal equilibrium are in close agreement to further surface sensitive results obtained from Ion Scattering Spectroscopy (ISS) and Auger Electron Spectroscopy (AES). 相似文献