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1.
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
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HIRFL–CSR加速器中束流与真空中剩余气体的碰撞损失 总被引:1,自引:1,他引:0
研究了重离子加速器中束流与真空中剩余气体的碰撞损失过程和碰撞截面,在依据大量实验数据的基础上,提出了一组计算离子一原子的电荷交换截面的经验公式.以兰州重离子加速器HDRFL及冷却储存环CSR为例,给出了依据碰撞截面的公式计算束流在加速器真空中的传输效率的方法,并计算了在不同真空度下HIRFL的ECR源轴向注入束运线、注入器SFC、前束运线、主加速器SSC和后束运线等不同加速阶段及CSR的传输效率,并提出合理的真空度要求.HIRFL的真空分布测量和束流的损失测量证明了该计算方法的可靠性. 相似文献
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Shougo Higashi 《Surface science》2006,600(3):591-597
We have studied the individual adsorption of Mn and Bi, and their coadsorption on Cu(0 0 1) by low-energy electron diffraction (LEED). For Mn, we have determined the c(2 × 2) structure formed at 300 K, whose structure had been determined by several methods. We reconfirmed by a tensor LEED analysis that it is a substitutional structure and that a previously reported large corrugation (0.30 Å) between substitutional Mn and remaining surface Cu atoms coincides perfectly with the present value. In the individual adsorption of Bi, we have found a c(4 × 2) structure, which is formed by cooling below ∼250 K a surface prepared by Bi deposition of ∼0.25 ML coverage at 300 K where streaky half-order LEED spots appear. The c(4 × 2) structure has been determined by the tensor LEED analysis at 130 K and it is a substitutional structure. In the coadsorption, we found a c(6 × 4) structure, which has been determined by the tensor LEED analysis. It is very similar to the previously determined structure of the c(6 × 4) formed by coadsorption of Mg and Bi, and embedded MnBi4 clusters are arranged in the top Cu layer instead of MgBi4. Large lateral displacements of Bi atoms in the c(6 × 4)-(Mn + Bi) suggest that the Mn atoms undergo the size-enhancement caused by their large magnetic moment. 相似文献
6.
The structural properties of polycrystalline silicon films, prepared by plasma enhanced chemical vapor deposition system, with different flow rates of SiH4/SiF4 mixtures at 300 °C were investigated. This study indicates that the low hydrogen coverage on the growing surface, under optimum fluorine radicals, will be leaded to an improvement of crystallized area as compared with case of high hydrogen coverage surface. Moreover, the studies of the role of SiH4 and SiF4 radicals show that the SiH4 radicals are important in the nucleation and growth of grains. However, SiF4 radicals are effective in the structural change of grain boundaries regions and by this way, in the present system, establish the growth of grains under the dominant 〈1 1 0〉 direction. The stress investigation indicates that addition of high flow rate of SiF4 in amorphous film, results in the nearly stress free films. Finally, we found that the changes in g-value reflect the changes in the intrinsic compressive and tensile stress in the both polycrystalline and amorphous silicon films. 相似文献
7.
H.S RagabA Shehap M.S Abo EllilW.H Osman F.H Abd El-Kader 《Journal of Physics and Chemistry of Solids》2002,63(10):1839-1847
Ternary-phase ceramic system of Li2O Al2O3 4SiO2 doped with CuO, FeO and TiO2 has been prepared and subjected to dc electrical conductivity and thermally stimulated depolarization current (TSDC) measurements as a function of temperature (30-250 °C) and field strength. The electrical conductivity results are explained by assuming both ionic and electronic conduction mechanisms coexist with different contributions over the whole temperature range of experiments. TSDC spectra have been found to be characterized by a broad intense relaxation peak, which can be attributed to an ionic charge polarization. The broad relaxation transitions are apparently a result of the nonuniform nature of this process. Activation energies are calculated for both dc electrical conductivity and TSDC according to Arrhenius equation and initial rise method, respectively. 相似文献
8.
光纤的能量传输特性及应用 总被引:5,自引:0,他引:5
着重分析了影响光纤传输能量以及光纤传输中造成能量损耗的因素。这些因素主要包括光纤材料、构造、光纤的折射率分布、光纤的长度和芯径、光纤的数值孔径和热效应以及耦合等。同时 ,结合激光二极管点火的实例 ,分析探讨了其背景和应用价值。结论是 :为了尽可能减少能量损耗、提高光纤输出的激光功率和激光功率密度 ,应当选取合适的激光工作波长、较小的光纤长度、较小的芯径和较小的数值孔径 ,应采用渐变折射率分布光纤 ,应减少弯曲与耦合 相似文献
9.
锥形光纤间耦合特性的分析与检测 总被引:2,自引:0,他引:2
将通信光纤的末端拉制成锥形,利用光信号在光纤锥形区特有的传输和耦合特性,实现了光纤的耦合、连接和分束。用耦合模理论分析了锥形光纤间的传输和耦合性质,给出了光信号两锥形光纤间的耦合与两锥形光纤的距离和锥形区重叠长度等实验结果。 相似文献
10.
本文提出从高分辨电子显微像中,利用光学、全息和部分相干等方法,提取传递函数,制作相位和振幅滤波器,实现解卷,提高高分辨电子显微像的分辨率. 相似文献