氰化给体中分子间相互作用促进的全小分子光伏混合物的超快电子转移（英文）

氰基取代被认为是优化全小分子有机太阳能电池性能的可行方法.然而,氰基取代对太阳能电池中电荷产生动力学的影响仍未得到探索.本文光谱研究表明,在全小分子太阳能电池中,氰化给体中增强的分子间电荷转移相互作用会显著促进共混物中的电子转移.实验发现,在氰基取代给体中,分子间相互作用引起的离域激发,在混合物中会进行超快电子转移.相比之下,在没有氰基取代的给体中剩余的局域激发态,并没有积极参与电荷分离.此发现很好地解释了为何氰化取代给体的共混物器件的性能会得到提升,表明可以通过调控分子间相互作用、来优化全小分子器件性能.     

不同比例的MEH-PPV与PCBM共混体系光电池性能研究

以MEH-PPV(poly(2-methoxy-5-(2^/-ethylhexoxy)-1,4-phenylene vinylene)为电子给体材料(donor,D), PCBM(1-(3-methoxycarbonyl)-propyl-1-1-phenyl-(6,6)C₆₁)为电子受体材料(acceptor,A),制成了不同比例的共混体系太阳电池.从不同比例的D/A材料共混体系的原子力图、光荧光谱、器件的单电荷传输的暗导J-V图、太阳电池的光敏图及器件双电荷传输的光、暗导J-V图方面,详细分析了不同比例的D/A材料对器件性能影响.得出了当D/A材料比例为1∶4时,器件中活性层能形成良好的互穿网络,光生激子能有效地分离,被分离的电荷能有效地传输,太阳电池的性能最好.其光电池在100mW/cm²强度光照下,其开路电压V_oc为0.8V,短路电流密度J_sc为3.47mA/cm²,填充因子FF为55.9%,能量转换效率η为1.55%. 关键词： 太阳能电池 聚合物 性能     

桥基取代2,7’-(乙烯基)-二-8-羟基喹啉类化合物的密度泛函理论研究

在B3LYP/6-31G(d)水平上对2,7′-(乙烯基)-二-8-羟基喹啉(2,7′-Ethq_2)及其6种桥基取代物的几何结构进行了全优化,探讨了取代基对分子的结构、电荷转移、前线分子轨道能级、能隙等方面的影响.采用含时的密度泛函理论(TD-DFT)研究各分子的气相及液相中的电子光谱,分析光谱的变化规律.结果表明,取代基的电子效应和立体效应对取代物的电子结构和电子光谱有重要影响,取代基重新调整了2,7′-Ethq_2的原子电荷布居,改变了前线分子轨道能隙,导致吸收光谱发生变化.氨基和氰基对2,7′-Ethq_2影响较为显著,吸收波长红移较大.此外溶剂的极性对其电子光谱也有影响,随溶剂极性的增大,硝基取代物的最大吸收波长发生明显的红移,其它取代物的最大吸收波长均发生较小的蓝移.     

以石墨烯为电极的有机噻吩分子整流器的设计及电输运特性研究

传统硅基半导体器件受到了量子尺寸效应的限制,发展分子电子学器件有可能解决这一难题.本文提出了由石墨烯电极和有机噻吩分子相结合构造分子器件的思想,建构了"石墨烯-噻吩分子-石墨烯"结构的分子器件,并运用非平衡态格林函数结合密度泛函理论的方法研究了其电输运特性.系统地分析了电子给体"氨基"和电子受体"硝基"两种取代基的位置对有机噻吩分子电输运的影响.计算表明,有机噻吩二聚物被"氨基"和"硝基"取代后会产生明显的负微分电阻效应和整流效应.进一步对产生这些效应的物理机制进行分析,发现氨基的位置可以调整负微分电阻的强弱,硝基的位置可以改变整流的方向.     

MEH-PPV与TiO2共混体系太阳电池性能分析

以MEH-PPV(poly(2-methoxy-5-(2′-ethylhexoxy)-1,4-phenylene vinylene)为电子给体材料(Donor,D), TiO₂纳米线为电子受体材料(Acceptor,A),制成了共混体系太阳电池. 从D/A材料共混体系的紫外可见吸收光谱(UV-vis)、光荧光谱(PL)、器件的电荷传输的光导J-V图等方面,分析了MEH-PPV∶TiO₂体系器件性能变化的原因. 得出了当在纯MEH-PP 关键词： 太阳电池 聚合物 性能     

具有异质结的富勒烯C_(60)/酞菁纳米复合材料的可见光响应光催化应用（英文）

通过再沉淀法制备了富勒烯C60/酞菁的复合纳米微粒。这种复合纳米微粒由于C60分子和酞菁分子间的π-π相互作用而具有电子给体-受体(donor-acceptor)结构,而且这种微粒的尺寸可通过选择再沉淀过程中使用的溶剂来进行控制。此外,这种微粒与Nafion结合后,表现出去除三甲胺的光催化性能,而且其光催化活性优于C60微粒/Nafion或酞菁微粒/Nafion复合物。该结果表明电子给体-受体结构可通过促进有机半导体的电荷分离来增强光催化的性能,从而揭示了一种新颖的基于电子给体-受体结构的有机光催化剂。     

MEH-PPV与TiO2共混体系太阳电池性能分析

以MEH-PPV(poly(2-methoxy-5-(2'-ethylhexoxy)-1,4-phenylene vinylene)为电子给体材料(Donor,D),TiO2纳米线为电子受体材料(Aceeptor,A),制成了共混体系太阳电池.从D/A材料共混体系的紫外可见吸收光谱(UV-vis)、光荧光谱(PL)、器件的电荷传输的光导J-V图等方面,分析了MEH-PPV:TiO2体系器件性能变化的原因.得出了当在纯MEH-PPV中掺入TiO2纳米线时,共混体系的太阳电池性能大幅度增加,当D/A比例为1:3时,其太阳电池在AM1.5光照下,其开路电压Voc为0.7 V,短路电流密度Jsc为0.3 mA/cm2填充因子FF为30.5%,能量转换效率n为0.091%.其能量转换效率比纯MEH-PPV作为活性层器件提高近60倍.发现当共混体系用苯硫酚溶剂回流时,其器件性能又提高了近一倍.     

混合溶剂对P3HT:PCBM基太阳能电池的影响

以poly(3-hexylthiophene)(P3HT)为电子给体材料,[6,6]-phenyl-C60-butyric acid methyl ester (PCBM)为电子受体材料,制备了纯氯苯(CB)溶剂、纯氯仿(CF)溶剂和氯苯/氯仿(CB/CF)不同比例混合溶剂的共混体系太阳能电池.研究了不同溶剂及不同比例混合的混合溶剂对电池性能的影响.结果表明:以CB/CF(3/1)为溶剂制备的器件,紫外可见吸收光谱和器件外量子效率曲线显示出红移现象,原子力显微图表明P3HT和PCBM间形成良好的相分离结构.在100 mW/cm2强度光照射下,其开路电压Voc为0.61 V短路电流密度Jsc为9mA/cm2,填充因子FF为57.9％,能量转换效率PCE为3.2％.     

氯化四苯基铁卟啉和氯化四全氟代苯基铁卟啉的密度泛函研究

用密度泛函B3LYP／STO-3G*和B3LYP／6-31G*方法对血红素模拟物分子铁卟啉分子Fe(TPP)Cl和Fe(TPPF20)Cl进行了几何结构优化和单点能量计算,对它们的分子轨道、电荷密度和自旋密度分布做了详细分析．数据表明,有部分自旋电子由Fe原子向卟啉环转移,同时有部分自旋与Fe原子3d轨道上单电子自旋相反的电子由卟啉环向Fe原子迁移．两个铁卟啉分子的最高占有轨道结构相似,电子和自旋在卟啉环与Fe原子之间的转移是由于Fe-卟啉环间的π键和σ键相互作用引起的,氯化四全氟代苯基铁卟啉分子中的这种转移更强一些、稳定性更强一些．另外,还根据分子轨道对称性讨论了催化活化分子O2的机理．     

电子传输材料1,3,4-恶二唑衍生物和1,2,4-三唑衍生物的DFT研究

采用密度泛函理论B3LYP方法,对1,3,4噁二唑衍生物和1,2,4三唑衍生物两类电子传输材料在中性、阴离子态和阳离子态下分别进行几何结构优化计算.结果表明,1,3,4噁二唑衍生物的电子传输过程主要是分子内噁二唑上的N→O电子转移,1,2,4三唑衍生物的电子传输过程主要是分子内三唑上N(双键)→N(单键)以及三唑环向与N相连的苯环电子转移.当其苯环上3位被拉电子基团取代后,其电子传输性能提高;而被给电子基团取代后,电子传输性能降低.     

Radionuclides in deposition in the Ignalina NPP region in 2005

Results of radionuclide activity concentration measurements in deposition and ground-level air conducted at the station of the Institute of Physics situated 3.5 km from the Ignalina Nuclear Power Plant (Ignalina NPP) in 2005 are analyzed. Atmospheric depositional fluxes of ⁷Be, ⁶⁰Co and ¹³⁷Cs are estimated. Radionuclide particle deposition rates are calculated. The Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) model of the global dispersion and deposition is used to explain variations in the ¹³⁷Cs activity concentration in the ground-level air in the Ignalina NPP region in 2005. An increase in the ¹³⁷Cs activity concentration of up to 17.4 μBq m⁻³ on 30 October-5 November is studied. Modelling results show that the Chernobyl NPP Unit 4 Sarcophagus and the radiocaesium resuspension from the Chernobyl NPP accident polluted regions are sources of ¹³⁷Cs to the environment of the Ignalina NPP. Results on solubility in water of aerosols — carriers of ¹³⁷Cs — are discussed.     

Scale-free phenomenon in industries in China

In this paper, we investigate the data of industries in China and find that the frequency distributions of fixed assets and fixed-assets’ investment of industries obey power laws. We show that these power-law modes can be explained by the rules of the Simon Model, rather than the existing investment theories such as the classical investment theory or acceleration principle. Moreover, the mechanism of the investment distribution may be similar to the forest-fire model of self-organizing criticality. By introducing the complex system methods, this research changes the traditional opinion of the investment and gains some meaningful understanding in the dynamics of industries and the economic cycle.     

Absorption in the final state in reactions and decays in the medium

The role of strong absorption of particles in intermediate and final states has been considered. The range of applicability of phenomenological models of absorption has been studied. This model is nonuniversal. Its applicability depends on the type of interaction Hamiltonian and matrix element used. We also demonstrate that the violation of the unitarity condition can produce a qualitative error in the results. The absorption (decay) in the final state does not tend to suppress the total process probability as well as the probability of the channel corresponding to absorption. This is true for the reactions, decays and nˉ conversion in the medium.     

室内声学中散射研究进展

近20年,界面散射研究在声场预测、定量测量和产品研发等方面取得了重要进展,加深了我 们对散射及其作用的认识。人们可以定量地评估、设计和优化散射产品,用更加丰富的手法进行室内 音质设计。     

国内CIDEP研究进展

化学诱导动态电子极化（CIDEP）是检测瞬态顺磁粒子并表征其特征的强有力的手段,对于研究光化学和光物理瞬态过程的微观机理和规律有重要意义. 本文较为详细地总结了4种常见的CIDEP机理,讨论了各种极化谱及相应的极化条件;简要介绍了国内研究小组在CIDEP理论以及在均相溶液和微复相体系中光化学过程的CIDEP研究成果.      

On phase-coherence in rescattering in multiphoton ionization and in higher-order harmonic generation

Summary  The recently discovered plateau and rings in high-order multiphoton ionization apparently have their origin in rescattering. Similarly, rescattering is involved in higher-order harmonic generation. Using a simple one-dimensional model, it is shown that the phase-coherence in this rescattering process is of considerable importance. The authors of this paper have agreed to not receive the proofs for correction. This work has been supported by the East-West Program of the Austrian Academy of Sciences and by the Austrian Ministry of Science and Transportation under project no. 45.372/2-IV/6/97. One of us (JZK) acknowledges the support of the Polish Committee of Scientific Research (grant KBN 2 P03B 007 13).     

Synergism in electron gas in crossed fields

An electron gas in crossed electric and magnetic fields of arbitrary strength is considered in the framework of nonequilibrium statistical mechanics. It is known that more than one independent frequency existing in a system, which are of comparable magnitude, can generate coherent synergic radiation. In the present system three independent frequencies exist: viz the synchrotron frequency due to the magnetic field, the hopping frequency due to the electric field, and the plasma frequency. It is shown that all these can combine to generate a new synergic coherent radiation. The results also show the possibility of interpreting the quantum nature of Hall conductance as due to density function alone. Besides these, the solution admits the Schubnikov-de Haas oscillation of the electrical conductivity due to change in the fields.     

集成电路微互连结构中的热迁移

高工作电流在集成电路微互连结构中产生大量焦耳热,引起局部区域的温升、形成高温度梯度,金属原子沿着温度梯度反向运动发生热迁移.热迁移是集成电路微互连失效的主要原因之一.阐述了热迁移原理、失效模式及原子迁移方程.综述和分析了在单纯温度场、电场和温度场耦合等不同载荷条件下金属引线和合金焊料的热迁移研究.归纳并提出了集成电路微互连结构热迁移研究亟待解决的问题. 关键词： 集成电路 微互连 热迁移     

Intermolecular interactions in acetonitrile in a liquid and in a low-temperature argon matrix

IR spectra of acetonitrile embedded in an argon matrix and in a liquid are recorded. IR spectra of specimens obtained with different concentrations of acetonitrile in argon are analyzed. The spectral region of C≡N vibrations of 2200–2300 cm⁻¹ with bands of monomers and possible associates is investigated. Overlap with the band of a hot transition on the low-frequency side is responsible for the pronounced asymmetry of the band ν(C≡N). To whom correspondence should be addressed. St. Petersburg State Institute of Precision Mechanics and Optics (Technical University), 14, Sablinskaya Str., St. Petersburg, 197101, Russia. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 66, No. 5, pp. 627–631, September–October, 1999.