The potential energy surfaces for the La+SCO and La++ SCO reactions have been theoretically investigated by using the DFT (B3LYP/ECP/6-311+G(2d)) level of theory. Both ground and excited state potential energy surfaces (PES) are discussed. The present results show
that the reaction mechanism is insertion mechanism both along the C-S and C-O bond activation branches, but the C-S bond activation
is much more favorable in energy than the C-O bond activation. The reaction of La atom with SCO was shown to occur preferentially
on the ground state (doublet) PES throughout the reaction process, and the experimentally observed species, have been explained
according to the mechanisms revealed in this work. While for the reaction between La+ cation with SCO, it involves potential energy curve-crossing which dramatically affects reaction mechanism, and the crossing
points (CPs) have been localized by the approach suggested by Yoshizawa et al. Due to the intersystem crossing existing in
the reaction process of La+ with SCO, the products SLa+(η2CO) and OLa+(η2CS) may not form. This mechanism is different from that of La + SCO system. All our theoretical results not only support the
existing conclusions inferred from early experiment, but also complement the pathway and mechanism for this reaction. 相似文献
A simple and mild method for the determination of fatty acids (C1 – C10) based on a condensation reaction using 7-aminonaphthalene-1,3-disulfonic acid (ANDSA) as labeling reagent with capillary zone electrophoresis has been developed. The detection was performed with a diode array detector at 254 nm. A 58.5 cm × 50 μm i.d. (50 cm effective length) untreated fused-silica capillary was used. To optimize the separation conditions, the background electrolyte concentration, column temperature, voltage and other factors were evaluated. The optimal separation conditions were as follows: 30 mmol L−1 borate buffer (pH 9.5), 15 mmol L−1 β-CD, temperature at 20 °C, pressure 50 mbar and injection time 8 s. Under the established conditions, 10 fatty acid derivatives could be well-separated within 17 min. The linearity was in the range of 0.07–5.0 μmol L−1. Detection limits (at a signal-to-noise ratio of 3) were in the range of 0.027–0.042 μmol L−1. The fatty acids from the extracted Funaria Hedw. and Selaginella samples were determined with satisfactory results.
The structure of the Si3Ox (x=2, 3) cluster is investigated; we find that the geometry of Si3O2 is similar to that of Si3O3 except for the oxygen-deficient defect structure (Si-Si band) which exists only in the Si3O2 cluster. It is known that oxygen-deficient defects are used to explain visible luminescence (especially blue, purple and ultraviolet light) from silicon-based materials, which are directly bound up with the excited states of the molecules. Therefore the excitation properties of the two clusters are also studied. Our results show that the absorption spectrum of Si3O2 is concentrated in the visible light region. In contrast, the absorption spectrum of Si3O3 is mainly located in the ultraviolet light region. The calculations are perfectly consistent with experimental data and also support the theory of oxygen-deficient defects. 相似文献
A low specific on-resistance (R S,on) silicon-on-insulator (SOI) trench MOSFET (metal-oxide-semiconductor-field-effect-transistor) with a reduced cell pitch is proposed.The lateral MOSFET features multiple trenches:two oxide trenches in the drift region and a trench gate extended to the buried oxide (BOX) (SOI MT MOSFET).Firstly,the oxide trenches increase the average electric field strength along the x direction due to lower permittivity of oxide compared with that of Si;secondly,the oxide trenches cause multiple-directional depletion,which improves the electric field distribution and enhances the reduced surface field (RESURF) effect in the SOI layer.Both of them result in a high breakdown voltage (BV).Thirdly,the oxide trenches cause the drift region to be folded in the vertical direction,leading to a shortened cell pitch and a reduced R S,on.Fourthly,the trench gate extended to the BOX further reduces R S,on,owing to the electron accumulation layer.The BV of the MT MOSFET increases from 309 V for a conventional SOI lateral double diffused metal-oxide semiconductor (LDMOS) to 632 V at the same half cell pitch of 21.5 μm,and R S,on decreases from 419 m · cm 2 to 36.6 m · cm 2.The proposed structure can also help to dramatically reduce the cell pitch at the same breakdown voltage. 相似文献
α,ω-dichloropermethyl polysilane reacted sequentially with cyclopentadienyl sodium, n-butyl lithium and zirconium tetrachloride to produce sila-bridged dicyclopentadienyl zirconium dichlorides, (Me2Si)n(C5H4)2ZrCl2, which were hydrolyzed under basic conditions to yield the title compounds, [(Me2Si)n(C5H4)2ZrCl]2O. Their structures were characterized by elemental analyses, 1HNMR and MS. Furthermore the crystal structures of two complexes were determined by X-ray diffraction method. The crystal (n = 2) is monoclinic, space group P21/c with a= 14.268(4), b = 7.812(1), c = 31.050(5)A; β = 99.59°; Z = 4; the factor R = 0.039. The crystal (n=3) is monoclinic, space group C2 with a = 19.944(1), b = 17.117(1), c = 15.966 (1)A; β= 128.68°; Z= 4; the factor R= 0.033. The effect of sila-bridge on the structure and properties of these complexes are discussed. 相似文献