显微光谱研究半绝缘GaAs带边以上E_0 Δ_0光学性质

通过显微光致发光技术和显微拉曼(Raman)技术研究了半绝缘GaAs(SI-GaAs)晶体的带边附近的发光.在光荧光谱中,观察到在高于GaAs带边0.348eV处有一个新的荧光峰.结合Raman谱指认此发光峰来源于GaAs的E0 Δ0能级的非平衡荧光发射.同时,通过研究E0 Δ0能级的偏振、激发光强度依赖关系,以及温度依赖关系说明E0 Δ0能级与带边E0共享了共同的导带位置Γ6,同时这也说明在GaAs中主要是导带的性质决定了材料的光学行为.同时,通过与n-GaAs和δ掺杂GaAs相比较,半绝缘GaAs晶体的E0 Δ0能级的发光峰更能反映GaAs电子能级高临界点E0 Δ0的能量位置和物理性质.研究结果说明显微光致发光技术是研究半导体材料带边以上能级光学性质的一种非常有力的研究工具.     

腺嘌呤-5-溴尿嘧啶复合物中的卤键

利用从头算和密度泛函理论研究了腺嘌呤(A)-5-溴尿嘧啶复合物中(T+)中的键合模式. 研究结果表明，T+中的Br原子同时与A分子中的氨基氢和氮原子存在弱的相互作用，在这种结合模式中，Br原子与亲核基团H正面结合，同时与亲电基团N侧面结合，分别形成氢键和卤键.静电势分析发现：T+中的Br原子与A中的N7 (或N1)是通过静电相互吸引的. Br与N原子之间的相互作用通过分子中的原子理论得以证实. 关键点的拓扑参数显示卤键是闭壳层相互作用. 自然键轨道分析说明，A中N原子上孤对电子的电荷主要转移到C{Br的反     

吡啶/氧气/氩气火焰中氮宾的鉴别和化学研究

利用可调谐同步辐射真空紫外光电离和分子束质谱技术探测和鉴别了低压预混层流吡啶/氧气/氩气火焰中的三重态氮宾．通过测量光电离效率谱和理论计算确定了氮宾的电离能．结果表明氮宾的基态为三重态，其第一和第二绝热电离能分别为8.04和9.15§0.05 eV．另外，根据已探测到的物种提出了氮宾的形成和消耗通道．氮宾是燃烧化学中探测到的第一个含氮双自由基，因此，在吡啶火焰的动力学模型中应该将它考虑进去．     

应用键轨道连接矩阵方法预测烷烃折光率.

应用键轨道连接矩阵方法提取结构参数PX1CC和PX1CH， 并用于建立预测烷烃折光率的QSPR模型．该模型不仅预测精度较高(其误差仅为0.0048)，而且模型中采用的参数表达了直接与分子的折光能力相关的结构信息(即烷烃分子中电子被极化的能力)．此参数提取简单，既具备拓扑指数简单、易算，物理意义明确．     

N2+分子离子A2∏u-X2∑+g 系(2,0)带光外差速度调制光谱

采用光外差速度调制光谱技术研究了N2+分子离子A2∏u-X2∑+g 系(2,0)带转动光谱．由于所用技术的高灵敏度特性，精确地确定了该带310条谱线的频率，其中，那些重叠谱线的频率也通过解谱精确地确定了．利用标准Hamilton量，采用非线性最小二乘方法对该带进行了分析，获得了最精确的分子常数．     

荧光法研究对羧基苯偶氮基杯[8]芳烃与诺氟沙星的作用

合成了一种超分子探针对羧基苯偶氮基杯[8]芳烃(简称CPAC).利用荧光光谱法研究了溶液状态下该探针与诺氟沙星(简称NFLX)的相互作用.实验表明,两者之间存在较强烈的相互作用,CPAC与NFLX形成外式包结物,静态猝灭NFLX的荧光,CPAC的杯腔体与NFLX的喹啉环间的疏水作用是主要作用方式.测定了该反应的结合常数(K=6.38×105 L·mol-1)和结合比(n=1).实验发现,小牛胸腺DNA能夺取CPAC-NFLX体系中的CPAC,使NFLX游离,说明超分子化合物CPAC可用于诺氟沙星药物的储存和定点释控.     

Aggregation Behaviour of Cationic Diblock Copolymer （MTAC）10（BA）16： MesoDyn Simulation Study

The aggregation behaviour of an amphiphilic cationic block copolymer （MTAC）10（BA）16 in aqueous solution is investigated by MesoDyn simulation. Simulation results show that （MTAC）10 （BA）16 can form spherical, irregular and network aggregates with the increasing volume fraction. The time evolution of order parameter shows that the process of aggregate formation can be divided into diffusion control stage and hydrophobic interaction control stage, while the time evolution of energy indicates that the aggregate formation is driven by enthalpy but not entropy. The order parameter of the hydrophobic blocks BA increases with the increasing （MTAC）10（BA）16 concentration, while the time needed for system balance has the contrary trend.     

Experimental Study on Electrostatic with Two Guiding of Supersonic D20 Molecular Beam Charged Wires

We demonstrate the guiding of a supersonic heavy-water （D2O） molecular beam using a hollow electrostatic field generated by the combination of two parallel charged-wires and two grounded metal-plates, and report some new and preliminary experimental results. In the experiment, we detect the guiding signals by using the method of time-of-flight mass spectrum and study the dependence of the relative transmission of the beam guide on the guiding voltage. Our study shows that the relative transmission of the beam guide is increased linearly with increasing guiding voltage Vguid, and the number of the guided D20 molecules is at least increased by 89.4% when the guiding voltage is ＋20.0k V. Finally, some potential applications of our guiding scheme in the molecule optics are briefly discussed.     

Photo-detachment cross section of H- near two parallel interfaces

The photo-detachment cross section of H^- near two parallel elastic interfaces is derived and calculated by using the closed orbit theory. The photo-detachment cross section of H^- near two interfaces is shown to exhibit multi-periodic oscillations when the distance between the H^- and the interface is varied. Each peak in the Fourier transformed photo-detachment cross section corresponds to the length of a closed orbit, which is quite similar to the case of atomic spontaneous emissions in a dielectric slab. This study provides a new understanding of the photo=detachment process of H^- in the presence of interfaces.     

Elastic Modulus and Hardness of Cr-Nb Nano-Multilayers

Cr-Nb nano-multilayered films with various modulation wavelengths A are prepared by e-gun evaporation and their mechanical properties are investigated. Cr and Nb both have bcc structures with large differences in lattice constants and Young＇s modulus, which are supposed to favour modulus enhancement. Nevertheless, nano-indention measurements show no enhancement for the modulus and a slight decrease for the hardness with decreasing A down to 5 nm. This is mainly due to counter-contribution to modulus from adjacent layers subjected to reverse strains, in agreement with recent theoretical study, while the decrease of hardness arises from grain boundary sliding. Interestingly, at A = 3 nm, the hardness of the film has an increase of 44% relative to the value of a rule of mixture, owing to the emergence of a new phase for reconciling the structure difference at the interfaces.