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101.
Yunjie Xiang Suoping Peng Shaohui Zheng 《International journal of quantum chemistry》2020,120(1):e26047
Organic solar cell of silol dithiophene based D2-A-D1-A-D2/PC71BM (D: donor part; A: acceptor part; 1 and 2 denote different units) possesses promising power conversion efficiency. Researchers have studied D2-A-D1-A-D2 molecules carefully, including the effects of the different number of terminal thiophenes, the different central moiety (D1), and the length of the alkyl chain. However, there are few investigations, especially theoretical studies, on the influences of different A (acceptor) units on the properties of D2-A-D1-A-D2 molecule. In the present work, we have designed and modeled five new D2-A-D1-A-D2 (D2 = bithiophene and D1 = silol dithiophene) donors by changing A units (A = diketopyrrolopyrrole, naphtho[1,2-c:5,6-c′]bis[1,2,5]thiadiazole, 5-fluoro-2,1,3-benzoselenadiazole, benzobisthiadiazole, and thiazolo[5,4-d]thiazole). We have applied density functional theory (DFT) and time-dependent DFT to predict their ground-state electronic structures and the UV–vis spectra, and the open circuit voltages (Vocs) of organic solar cells of D2-A-D1-A-D2/PC71BM. Based on the calculated results, we find that bithiophene thiazolo[5,4-d]thiazole siloldithiophene (BTTS) (D2 = bithiophene, A = thiazolo[5,4-d]thiazole, D1 = silol dithiophene) possesses the highest lowest unoccupied molecular orbital (−2.60 eV) and the lowest highest occupied molecular orbital (−5.33 eV) energies, and the strongest absorption in the visible region. Besides, the solar cell of BTTS/PC71BM has the highest Voc of 1.02 V. These results indicate that it may be a promising donor. In contrast, bithiophene benzobisthiadiazole siloldithiophene (BBBS) (A = benzobisthiadiazole) has low absorption strength in the visible region, which indicates that it may not be a suitable donor material. 相似文献
102.
Weiyi Li Geng Leng Caiqin Li Yajing Lyu 《International journal of quantum chemistry》2020,120(8):e26150
The mechanisms of CO2 coupling with the propargylic alcohol using alkali carbonates M2CO3 (M = Li, Na, K, Cs) have been investigated by means of density functional theory calculations. The calculations reveal that the target product tetronic acid (TA) is yielded through two stages: (a) the formation of the α-alkylidene cyclic carbonate (αACC) intermediate via Cs2CO3-mediated carboxylative cyclization of the propargylic alcohol with CO2, and (b) the conversion of the αACC intermediate with Cs2CO3 to produce the cesium salt of the TA. Since the overall kinetic barriers for the two stages are comparable and affordable, the excellent chemoselectivity to the TA should be primarily originated from the high thermodynamic stability of the cesium salt of the TA. Moreover, relative to the TA, the possibility to yield the by-product acyclic carbonate can be excluded due to the both kinetics and thermodynamic inferiority. This result is different from the organic base-mediated reaction. Alternatively, our calculations predict that CsHCO3 together generated with the cesium salt of the TA might also be an available mediating reagent for the incorporation of CO2 with the propargylic alcohol. Compared to other alkali carbonates M2CO3 (M = Li, Na, K), the stronger basicity of Cs2CO3 and the lower ionic potential of cesium ion can raise the effective concentration of the αACC intermediate, and thus the conversion of the αACC intermediate into the cesium salt of the TA can be achieved with high yield. 相似文献
103.
104.
利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si_(20)团簇掺杂双金属后稳定性得到了提高. 相似文献
105.
106.
Qian Jin Luo 《数学学报(英文版)》2020,36(6):711-722
Let B be the unit disc in R~2, H be the completion of C_0∞(B) under the norm■ .By the method of blow-up analysis and an argument of rearrangement with respect to the standard hyperbolic metric ■, we prove that, for any fixed■ ,the supremum■ .This is an analog of early results of Lu–Yang(Discrete Contin. Dyn. Syst., 2009) and Yang(Trans.Amer. Math. Soc., 2007), and extends those of Wang–Ye(Adv. Math., 2012) and Yang–Zhu(Ann.Global Anal. Geom., 2016). 相似文献
107.
108.
ShiJun Liao 《中国科学:物理学 力学 天文学(英文版)》2020,(3):70-81
A new non-perturbative approach is proposed to solve time-independent Schr?dinger equations in quantum mechanics.It is based on the homotopy analysis method(HAM)that was developed by the author in 1992 for highly nonlinear equations and has been widely applied in many fields.Unlike perturbative methods,this HAM-based approach has nothing to do with small/large physical parameters.Besides,convergent series solution can be obtained even if the disturbance is far from the known status.A nonlinear harmonic oscillator is used as an example to illustrate the validity of this approach for disturbances that might be one thousand times larger than the possible superior limit of the perturbative approach.This HAM-based approach could provide us rigorous theoretical results in quantum mechanics,which can be directly compared with experimental data.Obviously,this is of great benefit not only for improving the accuracy of experimental measurements but also for validating physical theories. 相似文献
110.
In this paper, the aeroelastic analyses of a rectangular cantilever plate of varying aspect ratio is presented. The classical plate theory has been selected as the structural model. The main point that distinguishes this study from previously reported research is employing Peters’ theory to model aerodynamic effect which is not straightforward. The Peters’ aerodynamic model was originally developed to provide lift and moment, which is only applicable to the structural model based on the beam theories. In this study, using the basic concept of the Peters’ aerodynamic model in addition to utilizing the Fourier series, the pressure distribution is derived, which makes Peters’ model applicable to structural models based on plate theory. This combination provides a much simpler state–space aeroelastic model for plates in comparison to the prevalent panel methods, which could lead to a significant reduction in computational time. In addition, the aeroelastic response of the plate with respect to changes in the structural model from the beam theory to the plate theory is evaluated. By using data from an experiment carried out at Duke University, the theoretical results are evaluated. Furthermore, the differences in structural models obtained from the plate and beam theories can be divided into two distinct parts, which are responsible for differences in bending and torsional behaviors of the structure, separately. This approach enables us to measure the effects of differences of each behavior separately, which could provide with a new insight into the problem. It has been determined that the flutter speeds obtained from the beam and plate aeroelastic models are little affected by the difference in bending behavior, but rather is mainly caused by the difference in torsional frequencies. 相似文献