足球分子及有关碳笼的电子结构

本文评述了激光气化产生的碳原子簇的电子结构和活性。足球分子具有球面芳香性。我们用INDO/2和INDO/CI系列方法。研究了足球分子及其异构体的电子结构和UV谱。足球分子的计算结果是只有一条低频带(366.4nm),与实验结果(386.0nm)符合得很好。     

若干有机分子的二阶非线性光学极化系数色散关系

在INDO/CI方法基础上, 用自己编制的计算二阶非线性极化系数β_(ijk)程序, 计算了苯胺、硝基苯、对硝基苯胺和4-硝基-4′-胺基二苯乙烯的β_(ijk), 并研究了其对外部激光场频率的依赖关系。结果表明, 分子内的电荷转移是产生非线性光学现象的根本原因, 而作为外因的激光场对二阶非线性光学系数的大小和方向也有直接的重要作用。当激光场频率与分子的共振频率接近时, 二阶非线性极化系数变得非常大, 在共振频率附近, β_(ijk)改变符号且Kleinman对称性被打破。     

Synthesis of two A-B-C type conjugated amphiphilic triblock fullerene derivatives and their application in organic solar cells

Two A-B-C type conjugated amphiphilic triblock fullerene derivatives C60-2 HMTPB and C60-2 EHTPB were obtained in multi steps synthesis with three different blocks,and the amphiphilic diblock molecular C60-4 TPB was also preferred as a reference.When as modifying layer on zinc oxide(ZnO),the three fullerene derivatives can all reduce the work function of ZnO via modulation of the interfacial dipoles and lead a better electrical coupling.As introducing treatment of toluene,the obvious self-assembly of fullerene derivatives were observed,which were supported by X-ray diffraction and contact angle of water measurement.Base on PTB7-Th:PC71 BM system,the inverted organic solar cells devices with structure of ITO/ZnO/fullerene derivatives/PTB7-Th:PC71BM/Mo03/Al got power conversion efficiencies of 8.62%,8.83%and 9.00%for C60-4 TPB,C60-2 HMTPB and C60-2 EHTPB,respectively,compared 8.13%of devices with bare ZnO.The result of conjugated amphiphilic triblock fullerene derivatives provides a straightforward approaching by simultaneously modulating the morphology and interfacial work function of ZnO,which can also lead high performance in optoelectronic devices.     

Spin-Free理论与Woodward-Hoffmann规则——丁二烯体系电环合反应的研究

用Spin-Free理论,对丁二烯体系电环合反应进行了研究,得到了基态和各激发态的位能面,解释了加热和加光反应机理和选择定则,对其中的单态和三态光化反应作了初步探讨并求出了有关的活化能。     

动量表象中的氦原子和氢分子

本文推导出动量表象中的基态氦原子和氢分子波函数。对午氦原子,使用了动量变量P_r,P_θ,P_φ,它们分别共轭于球坐标位置变量r,θ,φ。对于氢分子,使用了动量变量P_ξ,P_η,P_φ,它们分别共轭于椭球坐标位置变量ξ,η,φ。     

噻吩基卟啉衍生物的单光子和双光子吸收性质的理论研究

本文理论上研究了两个系列的噻吩基卟啉衍生物,这种衍生物在可见光区具有大的双光子吸收截面。用密度泛函理论和ZINDO-SOS方法,计算了分子的几何构型、电子结构,单光子和双光子吸收性质。结果显示噻吩单元的数目影响分子的单光子和双光子吸收性质。具有两个或三个噻吩基团的噻吩基卟啉衍生物在较大范围内具有可用于实际应用中的双光子吸收响应,这一性质有利于这类分子在光限幅中的应用。插入乙炔基有利于扩大共轭范围,增加分子的双光子吸收截面。同时,乙炔基团的加入导致了单光子和双光子波长的红移。从高透明性和相对大的非线性光学响应考虑,噻吩基卟啉衍生物是一类有应用前景的双光子吸收材料。     

边界条件对生物组织漫射光时域模拟计算的影响

采用蒙特卡洛方法与漫射近似相结合的杂合算法,在不同的边界条件下(零边界条件、外延边界条件、部分流边界条件),对板状生物组织模型的漫射光的时域分布进行了计算,计算结果表明:采用外延边界条件,在保证计算精度的基础上,和单纯的蒙特卡洛方法相比,较大地提高了运算速度.     

固相反应法合成黄铜矿型CuInSe2多晶粉末及其蒸发薄膜的光电性能分析

本文用室温固相反应法和真空蒸发法分别合成了黄铜矿型CuInSe-2多晶粉末和制备了富Cu的Cu-xIn-{l-x}Se-2薄膜用XRD,ICP HALL和UVVIS波段光透射技术分别测量了样品的原子结构,化学成分及光电性能发现在两元固相反应中,InSe反应很不完全而CuSe就不能反应,而三元固相反应的粉末样品中即使有些杂质,但黄铜矿型CuInSe-2的衍射峰非常突出,而且所得粉末样品都是富Cu的,说明在固相反应过程中In有损失化学配比固相反应合成的样品在基片温度较低时其真空蒸发薄膜是非晶,高温时则是择优取向非常明显的多晶样品的禁带宽度变化不大(1.47~{1.58}eV)不同配比样品在基片温度300℃时蒸发样品的禁带宽度变化很大(1.58~1.97eV),而且电学数据变化也较大,霍尔迁移率从几十到几百cm 2/V.s,面载流子浓度从10 6到10 9/cm 2     

Theoretical studies on structures and UV-Vis spectra of C70O

Systematic studies on eight isomers of C₇₀O were performed by means of INDO methods. It has been indicated that the O atom is mainly added to the C₁-C₂ or C₃-C₃ bond and an epoxide feature with C_s symmetry is formed. Based on the optimized geometries, the UV-Vis spectra were calculated. It has been found that the main peaks of C₇₀O resemble those of C₇₀ and the characteristic absorptions beyond 460 nm are produced, which is in agreement with the experimental results. Theoretical assignments about the absorptions were canied out and the reason for the red-shift of the absorptions was discussed. C₇₀O is probably composed of four isomers according to the calculated results. Project supported by the National Natural Science Foundation of China.