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1.
Classical trajectories have been calculated for the reaction C CH→C2 H using many-body expansion(MBE) potential energy function of C2H.The present work gives the reactive cross sections at relative kinetic energy of 1.0,7.5,13.0,20.0and 30.0 kcal,From which it is found that this is a reaction without energy thres-hold.  相似文献   

2.
《中国物理 B》2021,30(9):97101-097101
It is well known that in the process of thermal oxidation of silicon,there are P_b-type defects at amorphous silicon dioxide/silicon(a-SiO_2/Si) interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_b-type defects by the reaction P_b+H_2→P_bH+H.At the same time,P_bH centers dissociate according to the chemical reaction P_bH→P_b+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_b-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_b,P_(b0),and P_(b1))at different temperatures is calculated.  相似文献   

3.
丁成祥  姚桂元  李崧  邓友金  郭文安 《中国物理 B》2011,20(7):70504-070504
We investigate the Eulerian bond-cubic model on the square lattice by means of Monte Carlo simulations,using an efficient cluster algorithm and a finite-size scaling analysis.The critical points and four critical exponents of the model are determined for several values of n.Two of the exponents are fractal dimensions,which are obtained numerically for the first time.Our results are consistent with the Coulomb gas predictions for the critical O(n) branch for n < 2 and the results obtained by previous transfer matrix calculations.For n=2,we find that the thermal exponent,the magnetic exponent and the fractal dimension of the largest critical Eulerian bond component are different from those of the critical O(2) loop model.These results confirm that the cubic anisotropy is marginal at n=2 but irrelevant for n < 2.  相似文献   

4.
The analytical potential energy function of HDO is constructed at first using the many-body expansion method.The reaction dynamics of O+HD(v = 0,j = 0) in five product channels are all studied by quasi-classical trajectory(QCT) method.The results show that the long-lived complex compound HDO is the dominant product at low collision energy.With increasing collision energy,O+HD → OH+D and O+HD → OD+H exchange reactions will occur with remarkable characteristics,such as near threshold energies,different reaction probabilities,and different reaction cross sections,implying the isotopic effect between H and D.With further increasing collision energy(e.g.,up to 502.08 kJ/mol),O+HD → O+H+D will occur and induce the complete dissociation into single O,H,and D atoms.  相似文献   

5.
郭艳青  黄锐  宋捷  王祥  宋超  张奕雄 《中国物理 B》2012,21(6):66106-066106
Amorphous-layer-free nanocrystalline silicon films were prepared by a very high frequency plasma enhanced chemical vapor deposition(PECVD) technique using hydrogen-diluted SiH4 at 250 C.The dependence of the crystallinity of the film on the hydrogen dilution ratio and the film thickness was investigated.Raman spectra show that the thickness of the initial amorphous incubation layer on silicon oxide gradually decreases with increasing hydrogen dilution ratio.High-resolution transmission electron microscopy reveals that the initial amorphous incubation layer can be completely eliminated at a hydrogen dilution ratio of 98%,which is lower than that needed for the growth of amorphous-layer-free nanocrystalline silicon using an excitation frequency of 13.56 MHz.More studies on the microstructure evolution of the initial amorphous incubation layer with hydrogen dilution ratios were performed using Fourier-transform infrared spectroscopy.It is suggested that the high hydrogen dilution,as well as the higher plasma excitation frequency,plays an important role in the formation of amorphous-layer-free nanocrystalline silicon films.  相似文献   

6.
The hydrogenation properties of Zr samples with and without an Ni overlayer under various plasma conditions were investigated by means of non-Rutherford backscattering and elastic recoil detection analysis.The theoretical maximum hydrogen capacity,66.7 at%,could be achieved at a hydrogen absolute pressure of-2Pa and a substrate temperature of-393K for a plasma irradiation of only 10min;this was significantly greater than that for gas hydrogenation under the same hydrogen pressure and substrate temperature.It was also found that the C and O contamination on the sample surface strongly influences the hydrogenation,and that the maximum equilibrium hydrogen content drops dramatically with the increasing total contamination.In addition,the influence of the Ni overlayer on the plasma hydrogenation is discussed.  相似文献   

7.
8.
The LaMn1-xTexO3+δ (x=0.1, 0.2, 0.3) were synthesized using solid-state reaction method for the first time. X-ray photoemission spectrum (XPS) shows that in the samples the Te ions have a valence of Te4+, and Mn3+ ions are partly converted into Mn2+ and Mn4+ due to the excess oxygen and Te doping. The magnetotransport associated with Mn2+, Mn3+ and Mn4+ was investigated. The experimental results show that the samples are insulator at 0 T when the amount of Mn3+ is much larger or less than the sum of Mn2+ an...  相似文献   

9.
To improve the energy resolution(?E) of Nb/Al superconducting tunnel junctions(STJs), an ozone(O3) oxidation process has been developed to fabricate a thin defect-free tunnel barrier that simultaneously shows high critical current JC 1000 A/cm2 and high normalized dynamic resistance RDA 100 M?·μm2, where A is the size of the STJ. The 50-μm2 STJs produced by O3 exposure of 0.26 Pa·min with an indirect spray of O3 gas, which is a much lower level of exposure than the O2 exposure used in a conventional O2 oxidation process, exhibit a maximum JC= 800 A/cm2 and a high RDA = 372 M? ·μm2. The 100-pixel array of the 100-μm2STJs produced using the same O3 oxidation conditions exhibits a constant leak current I leak= 14.9 ± 3.2 n A at a bias point around ? /e(where e is half the energy gap of an STJ),and a high fabrication yield of 87%. Although the I leak values are slightly larger than those of STJs produced using the conventional O2 oxidation process, the STJ produced using O3 oxidation shows a ?E = 10 eV for the C-Kα line, which is the best value of our Nb/Al STJ x-ray detectors.  相似文献   

10.
Quasi-classical trajectory(QCT) calculations are reported for the H+LiH(v = 0–2, j = 0)→Li+H_2 reaction on a new ground electronic state global potential energy surface(PES) of the LiH_2 system. Reaction probability and integral cross sections(ICSs) are calculated for collision energies in the range of 0 eV–0.5 eV. Reasonable agreement is found in the comparison between present results and previous available theoretical results. We carried out statistical analyses with all the trajectories and found two main distinct reaction mechanisms in the collision process, in which the stripping mechanism(i.e., without roaming process) is dominated over the collision energy range. The polarization dependent differential cross sections(PDDCSs) indicate that forward scattering dominates the reaction due to the dominated mechanism. Furthermore,the reactant vibration leads to a reduction of the reactivity because of the barrierless and attractive features of PES and mass combination of the system.  相似文献   

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