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We investigate terahertz radiation(T-rays) from a pentacene organic diode at room temperature. The quantum chemistry calculation for frequency-related Huang–Rhys factor of pentacene is also carried out. The results demonstrate that the T-rays can come from a bending vibration of pentacene skeleton after the energy of pentacene exciton transferring to the vibrational excited state via electron–phonon coupling. Frequency and natural bond orbital analytics of pentacene and its derivatives are performed in order to explain the result and develop new materials to get higher emission. This work provides a new way to produce T-rays with a simple device at room temperature. 相似文献
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Liming Fan Feng Wang Dongsheng Zhao Yuxin Peng Yuxin Deng Yinwei Luo Xiutang Zhang 《应用有机金属化学》2020,34(12):e5960
Guided by the self-penetrating features can improve the stability of metal organic frameworks (MOFs), an unprecedented 3D self-penetrated framework, {[Zn (tptc)0.5(bimb)]·H2O}n ( NUC-6 , here NUC corresponding to North University of China), with 3D (4,4)-c {86} net, was designed. Benefit from the high chemical stability and excellent luminescent property, NUC-6 can be act as an efficient multi-response chemo-sensor in detecting dichloronitroaniline pesticide and nitrofuran antibiotics in water with the detection limits are 116 ppb for DCN pesticide, 16 ppb for NFT antibiotic, and 12 ppb for NTZ antibiotic. Besides, the mechanisms of luminescence quenching were revealed from the viewpoint of internal filter effect (IFE) and photo-induced electron transfer (PET), implied by the optical spectroscopy and quantum chemical calculation. This work provides a promising strategy to design stable MOFs by improving the self-penetrating features and to expand their practical applications in the detection of organic pollutants in aqueous medium. 相似文献
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Understanding and control of the surface properties such as molecular orientations are of great importance in numerous applications of ionic liquids. However, there remain discrepancies among the previous experimental and theoretical studies on the surface orientation and structures of room temperature ionic liquids(RTIL) systems. In this article, the orientation of 1-butyl-3-methylimidazolium([bmin]) cation at the air/liquid interface of a characteristic RTIL, 1-butyl-3-methylimidazolium hexafluorophosphate([bmim][PF6]), was investigated by the sum frequency generation vibrational spectroscopy(SFG-VS). Detailed polarization and experimental configuration analyses of the SFG-VS spectra showed the possibility of a small spectral splitting in the CH3 symmetric stretching region, which can be further attributed to the probable existence of multiple orientations for the interfacial [bmim] cations. In addition, the(N)–CH3 vibrations were absent, ruling out the prediction by several recent molecular dynamics simulations which state that portions of the [bmim] cations orient with a standing-up(N)–CH3 group at the ionic liquid surface. Hence, new realistic theoretical models have to be developed to reflect the complex nature of the ionic liquid surface. 相似文献
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杂多酸催化合成乙酸乙酯 总被引:14,自引:0,他引:14
回流吸附法制备的负载型12-钨磷酸(HPW/C)是合成乙酸乙酯的高效催化剂。最佳反应条件下乙醇转化率达96%,酯化选择性100%。催化剂的高活性是由于HPW在活性炭上高度分散,使活性位增多,有效酸量增大。HPW/C还具有热稳定性高和不易流失等优点。 相似文献
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采用密度泛涵理论(density functional theory,DFT)中的广义梯度近似(generally gradient approximation,GGA)对富勒烯C72和内掺金属La富勒烯La2@C72三种同分异构体的几何结构和电子结构进行研究.发现在C72的三种同分异构体中,满足独立五边形规则(isolated-pentagon-rule,IPR)的C72(D6d)结构最为稳定;在La2@C72三种同分异构体中,有着两对两两相邻五元环(twofused-pentagon)的La2@C72(#10611)结构最为稳定,而满足IPR的La2@C72(D6d)的结构变成了最不稳定结构.从能级图和态密度图分析得知,笼子稳定性的变化与La原子的原子轨道与C72原子轨道之间的杂化有关.Mulliken电荷分析得知,La2@C72(#10611)的两个La原子共转移了约3个电子给C72,并且,它们几乎分布在整个C笼上,形成的电子结构为La23+@C3-72.净自旋分析得知,La2@C72(#10611)中La原子磁性完全淬灭. 相似文献
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结合生产实际中具体的下料问题,本文建立了该类问题的优化模型,并提出下料方式的遴选三准则,即高利用率优先准则,长度优先准则和时间优先准则.运用本文的算法对一维下料的利用率高达99.6%,机器时间4秒.对二维的利用率为98.9%,机器时间约7秒. 相似文献
10.
We have obtained expressions of the accelerating effect in Kerr-Newman Kasuya field. These expressionsinclude four parameters: mass m, angular momentum a, electric charge q, and magnetic charge φ. Furthermore we studyits special case (vi = 0). We get the following conclusion. In the gravitation field of souse mass with electric charge qand magnetic charge b, the acceleration of test particle has not only radial component but also transverse component.When θ = 0, the acceleration is minimum, and when θ = π/2, the acceleration is maximum. Furthermore, we discussthe effects of electric charge q and magnetic charge φ respectively. 相似文献