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81.
用全实加关联方法计算了类锂Mn22 离子1s22s-1s2np(2≤n≤9)的偶极跃迁能和振子强度.1s2np(2≤n≤9)态的精细结构通过计算自旋-轨道与自旋-其他轨道相互作用算符的期待值确定.依据单通道量子亏损理论,确定了Rydberg系列1s2np的量子数亏损.从而可以用这些作为能量的缓变函数的量子亏损,实现对任意高激发态(n≥10)的能量的可靠预言.将这些分立态振子强度与单通道量子亏损理论相结合,得到在电离阈附近束缚态-束缚态跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将Mn22 离子的这一重要光谱特性的理论预言外推到整个能域. 相似文献
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85.
The effect of lattice anharmonicity on the resonant modes of dilute impurities for Au-Cu, Au-Ag and W-Cr metallic systems
are studied from the poles of the double time temperature dependent impure Green’s function of these crystals. The third order
force constants used in the present work are derived assuming the systems to obey the Lennard-Jones potential. The inclusion
of lattice anharmonicity has been found to increase the resonant frequency which depends upon the mass defect, force constant
change parameter and the impurity concentration terms. Some interesting features about the phase shift and the change in width
of the vibrational spectrum are reported at room temperature for the isotopic defects and the defects interacting with host
atoms. The results are found to be in qualitative agreement with the experiments on the systems considered. 相似文献
86.
Al-doped ZnO rods of nanometer to sub-micrometer size range have been successfully synthesized by a simple yet cost-effective solution processed sonochemical technique. Systematic XRD analysis established the solid solubility limit for Al in the ZnO lattice to be ca. 3 mol% at an elevated annealing temperature of 800 °C. The secondary ZnAl2O4 phase appears with increasing dopant concentrations and at lower annealing temperatures. Significant variations in the optoelectronic properties are induced by modifications in the surface defects of ZnO rods as a result of Al doping. As a consequence, an improved fill factor (FF) of 74.78 and 75.76% with a conversion efficiency (η) of 1.59 and 1.79% have been achieved for the fabricated DSSC devices made of the 800 °C annealed ZnO rods doped by 1 and 3 mol% Al, respectively. 相似文献
87.
Caiyun Xiong Xiaolin Nie Yixue Peng Xun Zhou Yangtao Fan Hu Chen Yanhui Liu 《理论物理通讯》2021,73(7):75602
Knots are discovered in biophysical systems, such as DNA and proteins. Knotted portions in knotted DNA are significantly bent and their corresponding bending angles are comparable with or larger than the sharp bending angle resulting in flexible defects. The role of flexible defects in the interplay of supercoiling and knotting of circular DNA were predicted by a Monte Carlo simulation. In knotted DNA with a particular knot type, a flexible defect noticeably enhances the supercoiling of the knotted DNA and the decreasing excitation energy makes the knotted portion more compact. A reduction in twist rigidity and unwinding of flexible defects are incorporated into the numerical simulations, so that interplay of supercoiling and knotting of circular DNA is studied under torsional conditions. Increasing unwinding not only results in a wider linking number distribution, but also leads to a drift of the distribution to lower values. A flexible defect has obvious effects on knotting probability. The summation of equilibrium distribution probability for nontrivial knotted DNA with different contour length does not change with excitation energy monotonically and has a maximum at an intermediate value of excitation energy around 5 kBT. In the phase space of knot length and gyration radius of knotted DNA, knot length does not anticorrelate with its gyration radius, which is attributed to the flexible defect in the knotted portion, which leads to the release of bending energy and inhibited the competition between entropy and bending energy. 相似文献
88.
Ren-Jie Liu 《中国物理 B》2021,30(8):86104-086104
The defect evolution in InP with the 75 keV H+ and 115 keV He+ implantation at room temperature after subsequent annealing has been investigated in detail. With the same ion implantation fluence, the He+ implantation caused much broader damage distribution accompanied by much higher out-of-plane strain with respect to the H+ implanted InP. After annealing, the H+ implanted InP did not show any blistering or exfoliation on the surface even at the high fluence and the H2 molecules were stored in the heterogeneously oriented platelet defects. However, the He molecules were stored into the large bubbles which relaxed toward the free surface, creating blisters at the high fluence. 相似文献
89.
Cui‐Yu Niu Jiao Jiao Bin Xing Gui‐Chang Wang Xian‐He Bu 《Journal of computational chemistry》2010,31(10):2023-2037
The decomposition mechanisms of methanol on five different Pt surfaces, the flat surface of Pt(111), Pt‐defect, Pt‐step, Pt(110)(1 × 1), and Pt(110)(2 × 1), have been studied with the DFT‐GGA method using the repeated slab model. The adsorption energies under the most stable configuration of the possible species and the activation energy barriers of the possible elementary reactions involved are obtained in this work. Through systematic calculations for the reaction mechanism of methanol decomposition on these surfaces, we found that such a reaction shows the same reaction mechanism on these Pt‐based model catalysts, that is, the final products are all H (Hads) and CO (COads) via O? H bond breaking in methanol and C? H bond scission in methoxy. These results are in general agreement with the previous experimental observations. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010. 相似文献
90.
针对高空速下捕获痕量毒物分子的环境净化要求, 尝试调控介孔材料孔壁结构以提高其吸附小分子环境污染物的效率. 通过调节合成体系的 pH 值、加入无机盐以及控制表面活性剂浓度等方法, 改变硅物种与模板剂胶束的组装速度或无机-有机液晶相的存在形态, 研制含有孔壁缺陷位的介孔分子筛新材料. 通过 X 射线衍射和低温氮气吸附研究了样品的结构特性, 并采用高分辨透射电镜和固体核磁技术证实了介孔材料孔壁缺陷位的形成. 以挥发性吡咯烷亚硝胺为靶标分子, 考察了所得材料的吸附性能. 结果表明, 大量缺陷空位的存在成倍地提高了介孔分子筛吸附挥发性亚硝胺的效率, 为设计研制环保新材料提供了新思路. 相似文献