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介质层厚对含负折射率介质Bragg微腔的影响 总被引:1,自引:0,他引:1
研究了介质层厚对含负折射率介质一维光子晶体Bragg微腔的缺陷模和双稳态的影响.在中心频率附近将传输矩阵各矩阵元采用泰勒级数展开并取一级近似,得到了缺陷模频率与介质层厚的关系式及品质因子公式.研究结果表明:一级近似法能很好地解释中心频率附近介质层厚对缺陷模频率的影响.理想Bragg微腔结构的缺陷模品质因子最大;递增正折射率介质层厚和增大缺陷层介质层厚、递减负折射率介质层厚及同时等量递减正和负折射率介质层厚,均可使缺陷模红移,双稳态阈值降低. 相似文献
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Anna Tashchilova Nadezhda Podoplelova Alexey Sulimov Danil Kutov Ivan Ilin Mikhail Panteleev Khidmet Shikhaliev Svetlana Medvedeva Nadezhda Novichikhina Andrey Potapov Vladimir Sulimov 《Molecules (Basel, Switzerland)》2022,27(4)
In the modern world, complications caused by disorders in the blood coagulation system are found in almost all areas of medicine. Thus, the development of new, more advanced drugs that can prevent pathological conditions without disrupting normal hemostasis is an urgent task. The blood coagulation factor XIIa is one of the most promising therapeutic targets for the development of anticoagulants based on its inhibitors. The initial stage of drug development is directly related to computational methods of searching for a lead compound. In this study, docking followed by quantum chemical calculations was used to search for noncovalent low-molecular-weight factor XIIa inhibitors in a focused library of druglike compounds. As a result of the study, four low-molecular-weight compounds were experimentally confirmed as factor XIIa inhibitors. Selectivity testing revealed that two of the identified factor XIIa inhibitors were selective over the coagulation factors Xa and XIa. 相似文献
796.
The bifurcated σ-hole···σ-hole stacking interactions between organosulfur molecules, which are key components of organic optical and electronic materials, were investigated by using a combined method of the Cambridge Structural Database search and quantum chemical calculation. Due to the geometric constraints, the binding energy of one bifurcated σ-hole···σ-hole stacking interaction is in general smaller than the sum of the binding energies of two free monofurcated σ-hole···σ-hole stacking interactions. The bifurcated σ-hole···σ-hole stacking interactions are still of the dispersion-dominated noncovalent interactions. However, in contrast to the linear monofurcated σ-hole···σ-hole stacking interaction, the contribution of the electrostatic energy to the total attractive interaction energy increases significantly and the dispersion component of the total attractive interaction energy decreases significantly for the bifurcated σ-hole···σ-hole stacking interaction. Another important finding of this study is that the low-cost spin-component scaled zeroth-order symmetry-adapted perturbation theory performs perfectly in the study of the bifurcated σ-hole···σ-hole stacking interactions. This work will provide valuable information for the design and synthesis of novel organic optical and electronic materials. 相似文献
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Vahideh Khademhosseini Daryoosh Dideban Mohammad Taghi Ahmadi Hadi Heidari 《Molecules (Basel, Switzerland)》2022,27(1)
The single electron transistor (SET) is a nanoscale switching device with a simple equivalent circuit. It can work very fast as it is based on the tunneling of single electrons. Its nanostructure contains a quantum dot island whose material impacts on the device operation. Carbon allotropes such as fullerene (C60), carbon nanotubes (CNTs) and graphene nanoscrolls (GNSs) can be utilized as the quantum dot island in SETs. In this study, multiple quantum dot islands such as GNS-CNT and GNS-C60 are utilized in SET devices. The currents of two counterpart devices are modeled and analyzed. The impacts of important parameters such as temperature and applied gate voltage on the current of two SETs are investigated using proposed mathematical models. Moreover, the impacts of CNT length, fullerene diameter, GNS length, and GNS spiral length and number of turns on the SET’s current are explored. Additionally, the Coulomb blockade ranges (CB) of the two SETs are compared. The results reveal that the GNS-CNT SET has a lower Coulomb blockade range and a higher current than the GNS-C60 SET. Their charge stability diagrams indicate that the GNS-CNT SET has smaller Coulomb diamond areas, zero-current regions, and zero-conductance regions than the GNS-C60 SET. 相似文献
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