超大孔沸石分子筛的研究进展

作为一类结晶孔材料,沸石分子筛因其规则的孔道结构和独特的择形性在催化、吸附、分离和离子交换等领域有着重要的应用.但传统的沸石分子筛材料由于孔道尺寸较小,对有机大分子的处理能力不强,超大孔沸石分子筛的出现缓解了这一状况.因此,深入了解超大孔分子筛的合成方法、制备过程、结构组成和理化性质对化学工业具有重要的意义.本文以孔道维度作为分类依据,系统地阐述了30年来超大孔沸石分子筛的合成、结构及应用,提出了现阶段其发展存在的问题,并对其发展前景进行了展望.     

Structural Stabilities of Ordered Arrays of Nb4 Clusters on NaCI（IO0） Surface

Adsorption of ordered （2 × 2） arrays of Nb4 clusters on the insulating surface of NaCI（100） is studied by the first-principles calculations within the density functional theory. The calculations on the relaxed geometries and cohesive energies show that both the tetrahedron and quadrangle-Nb4 can be stably adsorbed on this substrate, which may have important applications. The adsorption of quadrangle-Nb4 on the NaCl（100） surface is more stable than that of tetrahedron-Nb4. Both the Nb4 clusters studied and a single Nb atom prefer the top site of the Cl atom in the NaCl（100） surface. Electronic structure analysis suggests that the interactions between the Nb4 clusters and the substrate are weak.     

综合微光测试系统的总体设计

描述一种微光像增强器综合测试系统的总体设计。设计采用了组合结构，使系统只用单一的光源就可以测试微光像增强器九项光量子类和几何类的参数，具有以往几台常规测试仪器功能的总和。系统对各参数测量的不确定度２～４％。     

大气对流边界层光传输的实验室模拟

利用湍流池模拟大气对流边界层的光传输,同时测量了到达角起伏和光路上的温度脉动。结果表明,在混合层的上部,对数温度谱偏陡,和大气中的观测结果一致,到达角起伏谱也偏陡,但到达角起伏谱曲线反映了湍流在小尺度范围内具有各向同性的特征,此时利用温度脉动方法得到的折射率结构常数小。当边界层顶部逆温层消失,发展为完全对流状态时,温度谱幂率等于“－5／3”,到达角起伏谱害虫率等于“－8／3”,两种方法测量得到的折射率结构常数一致。     

过模慢波结构频率反射特性及谐振腔的影响

利用有限元方法求解:S-参数矩阵,研究了过模慢波结构对圆波导TM01,TM02模的反射特性,分析了在慢波结构末端加入谐振腔后,由于两端口的不对称性而造成的对反射特性影响。结果表明,在TM01的π模频率附近,慢波结构和谐振腔组成的系统对无谐振腔一侧端口入射TM01模的反射增大,而对有谐振腔一侧端口入射TM01模的反射减小。根据计算结果,解释了普通多波切伦柯夫振荡器所用慢波结构周期数较多的原因,说明了在多波切伦柯夫振荡器中引入谐振腔后,不但可以减少所用慢波结构周期数,而且有利于提高微波输出效率。     

单层2H-MoTe2光电效应的理论研究

材料的禁带宽度是影响光电探测器探测范围的重要因素.单层2H-MoTe2因具有合适的禁带宽度引起了科研人员广泛的研究兴趣.本文基于非平衡态格林函数-密度泛函理论,采用第一性原理方法,研究了单层2H-MoTe2的光电效应.结果表明:在线性偏振光照射下,MoTe2产生的光电流函数与唯象理论相吻合;在光子能量范围1.6～1.8...     

Tuning circular Bragg phenomenon of TiO2 sculptured thin films with chiral structure

TiO2 chiral sculptured thin films （CSTFs） prepared using glancing angle deposition （GLAD） method based on electron beam evaporation are studied. The relationship between structural parameters and circular Bragg phenomenon （CBP） is investigated. Results demonstrate that, the central wavelength of Bragg regime red-shifts with the increasing pitch of helix, and peak value of selective transmittance will increase after adding more turns to the helix. After annealing, the central wavelength blue-shifts and the peak value rises. Tuning CBP by modulating the deposition parameters and annealing can optimize the performance of circularly polarized devices fabricated from CSTFs.     

Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of （CoAg）561 clusters

The synergy effect of alloy elements in bimetallic clusters can be used to tune the chemical and physical properties. Research on the influences of alloy concentration and distribution on the frozen structure of bimetallic clusters plays a key rolc in exploring new structural materials. In this paper, we study the influence of Ag concentration on the frozen structure of the （AgCo）561 cluster by using molecular dynamics simulation with a general embedded atom method. The results indicate that tt~e structure and chemical ordering of the （AgCo）561 cluster are strongly related to Ag concentration. Hcp-icosahedron structural transformation in the frozen （CoAg）561 cluster can be induced by changing Ag concentration. The chemical ordering also transforms to Janus-like Co Ag from core-shell Co-Ag.     

铜团簇几何结构和结合能的半经验理论研究（Ⅱ）—正二十面体密堆结构…

利用已建立的嵌入原子法描述铜团簇中原子之间的相互作用，本文分别计算了一些具有正二十面体和立方八面体密堆结构形式的铜小团簇（原子数ｎ为１３≤ｎ≤２０１）的结合能，阐述了结合能随结构团簇大小的变化规律。根据计算结果，在原子数目增到１０＾３时，团簇将由正二十面体密堆结构形式转化为立方八面体密堆结构形式，这一结果和已有的实验观测是一致的。