卤代对苝醌类光敏剂光敏活性影响的量子化学研究

以一种新型的醌类光敏剂—菌生素 (HMB)为模型化合物 ,利用量子化学从头算HF/ 6 31G和含时密度泛函TD B3LYP/ 6 31G方法计算研究了卤代作用对醌类光敏剂分子性质和光敏活性的影响 .结果发现 ,卤代作用降低了HMB母体的HOMO和LUMO能级 (EHOMO和ELUMO)及其差值△E ,随卤族元素从上到下 ,EHOMO和ELUMO呈增大趋势 ,而△E呈减小趋势 ,使得分子激发光谱有不同程度的红移 ,在增加PQP三重态量子产率的同时降低了分子最低三重激发态的能量 ,两种作用相互抵消 ,使得卤代物的 1O2 量子产率与母体相似 ;增加了分子的绝热电子亲合势 ,使分子产生O2 -的能力下降 ;卤原子的引入 ,降低了HMB母体分子内氢键的强度 ,同时使顺式构型的分子内质子传递势垒增大 ,而使反式构型势垒减小 .     

The penetration, diffusion and energy deposition of high-energy photon

This paper presents a new theory for calculating the transport of high-energy photons and their secondary charged particles. We call this new algorithm characteristic line method, which is completely analytic. Using this new method we cannot only accurately calculate the transport behaviour of energetic photons, but also precisely describes the transport behaviour and energy deposition of secondary electrons, photoelectrons, Compton recoil electrons and positron-electron pairs. Its calculation efficiency is much higher than that of the Monte Carlo method. The theory can be directly applied to layered media situation and obtain a pencil-beam-modelled solution. Therefore, it may be applied to clinical applications for radiation therapy.     

超导氧化物La1.85Sr0.15CuO4/超高分子量聚乙烯复合材料的输运性质

采用热压法获得了具有不同混合比例的超导氧化物La1.85Sr0.15CuO4/超高分子量聚乙烯导电复合材料,并利用x射线衍射、扫描电子显微镜和标准四引线方法对复合材料的结构和低温电输运性质进行测量.实验结果显示,超导氧化物La1.85Sr0.15CuO4颗粒随机分布在聚合物本体中,相互间没有连接构成网络结构.在正常态下,复合材料的电阻-温度变化曲线给出类半导体行为.但对应于超导氧化物La1.85Sr0.15CuO4的超导转变温度Tc处,复合材料的电阻-温度变化曲线出现了极小值.室温下电阻率ρ随外加电场强度E的变化曲线测量结果表明,ρ-E曲线为一线形关系,随着电场强度E增加,电阻率ρ下降.文中对可能存在的导电机制进行分析,结果表明隧道贯穿模型可以很好地解释复合材料的导电机制.另外,外加电场强度E对复合材料的电输运特性有明显的影响.     

Quantum—Confined Stark Effect of Vertically Stacked Self—Assembled Quantum Discs

We study the electronic energy levels and probability distribution of vertically stacked self-assembled InAs quantum discs system in the presence of a vertically applied electric field. This field is found to increase the splitting between the symmetric and antisymmetric levels for the same angular momentum. The field along the direction from one disc to another affects the electronic energy levels similarly as that in the opposite direction because the two discs are identical. It is obvious from our calculation that the probability of finding an electron in one disc becomes larger when the field points from this disc to the other one.     

暗中空光束角动量与中性原子的相互作用及其应用

综述了暗中空光束自旋与轨道角动量的一些性质及其与中性原子之间的相互作用,并简单介绍了暗中空光束及其角动量在原子光学和玻色_爱因斯坦凝聚(BEC)以及各种原子光学器件研制方面的应用.     

有消费或投资的华氏宏观经济模型

本文对华罗庚教授的宏观经济模型进行了推广 ,在原来模型的基础上 ,分别增加了消费、投资 ,得到两种不同的模型 ,并对模型具有经济意义的解进行了研究     

Time—Resolved Photoluminescence Studies of AlInGaN Alloys

We study the two samples of AlInGaN,i.e.,1-μm Gan grown at 1030℃ on the buffer and followed by a 0.6μm-thick epilayer of AlInGaN under the low pressure of 76 Torr and the AlInGaN layer deposited diectly on the buffer layer without the high-temperature GaN layer,by temperature-dependent photoluminescence(PL) spectroscopy and picosecond time-resolved photoluminescence(TRPL) spectroscopy.The TRPL signals of both the samples were fitted well as a stretched exponential decay at all temperatures,indicating significant disorder in the material.We attribute the disorder to nanoscale quantum dots or discs of high indium concentration.Temperature dependence of dispersive exponent β shows that the stretched exponential decay of the two samples comes from dfferent mechanisms.The different depths of the localization potential account for the difference,which is illustrated by the results of temperature dependence of radiative recombination lifetime and PL peak energy.     

Enhancement of Overall Photovoltaic Efficiency by Changing the Position of the Attaching Group -RSO3- on the Hemicyanine Dye Molecules

A new photoresponsive D-π-A dye, mPS, has been designed and synthesized.Compared to the parent dye PS, IPCE values in the region from 400 nm to 560 nm was greatly improved upon changing the attaching group from the p- position to the o- position of the π-conjugation bridge. A solar cell based on mPS generated a remarkably high overall yield η of 5.4% under irradiation of 80.0 mW cm^-2 white light from a Xe lamp, Compared with PS, the overall yield η increased by 64%.     

同位旋非对称核物质性质与扩展的BHF方法(Ⅲ)HVH定理与费米能量

在扩展的同位旋相关的Brueckner-Hartree-Fock理论框架内,在整个同位旋自由度范围内研究了质量算子的空穴线展开中不同等级近似下非对称核物质中Hugenholtz-Van Hove定理的满足程度,并计算了中子和质子的费米能量.结果表明为了使Hugenholtz-Van Hove定理达到令人满意的满足程度,需要同时考虑质量算子中的重排贡献和重正修正,从而指出了基态关联对于非对称核物质中单粒子性质的重要性.     

伪轨跟踪性质与不变概率测度

本文利用遍历理论讨论有伪轨跟踪性质的紧致度量空间上的连续满射所具有的动力性质和混沌性态．