新型含氧亚甲基和亚胺桥键液晶化合物分子结构与光谱的密度泛函理论研究

采用密度泛函理论方法在B3LYP/6-31G*水平上对6个新型含氧亚甲基和亚胺桥键液晶化合物分子的几何结构进行优化计算,讨论了取代基H,CH3,CH3O,C2H5O,NO2,Cl对分子电荷、前线轨道能量和电子吸收光谱等性质的影响.在此基础上使用含时密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能,得到最大吸收波长λmax.计算表明,取代基的引入导致最大吸收波长红移.     

掺杂型红色有机电致发光显示器件

全色显示是有机电致发光显示(OLED)器件发展的目标,而高性能红色发光器件一直是制约全彩色OLED器件实用化的瓶颈,也是目前有机电致发光显示研究的热点。制作了掺杂DCJTB和不同浓度的rubrene两种荧光染料的红色有机电致发光显示器件,以NPB和Alq₃分别作为空穴传输层和电子传输层,发现器件性能与只掺杂DCJTB的器件相比有明显提高,发光效率提高到2～3倍。通过Frster理论和能带理论分析了器件的能量转移机理,研究发现Frster能量转移不是掺杂器件能量转移的主要形式,载流子俘获机制才是器件效率提高的主要原因;rubrene的引入使得能量能够更有效地从Alq₃转移到DCJTB,从而显著地提高了器件的发光效率和性能。     

双贴合无光焦度校正板在双球面镜次镜后的系统的像差特性研究

讨论了双贴合无光焦度校正板放在次镜后的双反射球面系统.根据像差理论分析了消像差的条件，研究了主镜的相对孔径变化、校正板在次镜后的位置变化以及无光焦度校正板的正负透镜的不同组合形式对系统高级残余像差的影响.结果表明：当主镜的相对孔径增加或校正板靠近次镜时，系统的残余像差增加；无论校正板的第一个透镜是正透镜还是负透镜，系统在某一光焦度处残余像差最小，并且靠近次镜的透镜最好采用负透镜.     

理论研究电流注入对垂直腔面发射激光器多横模行为的影响

从包含时空变量的速率方程出发,针对弱折射率导引垂直腔面发射激光器(VCSELs),利用空间积分法分析了典型电注入参数对VCSELs多横模行为的影响,在不降低模型准确性的前提下提高了仿真效率。仿真结果表明,注入盘孔径和注入环越小、注入强度越低以及电流扩散越弱时,VCSELs更易实现单横模工作;反之,VCSELs高阶横模开始出现并呈现较强的模式竞争,引发了载流子空间烧孔效应,并导致基模强度降低。进一步得出,在环形注入方式下,高阶模式更容易出现且彼此间的竞争较盘形注入时强。     

Au/SiO2纳米多层薄膜的制备及其性质表征

利用多靶磁控溅射技术制备了Au/SiO₂纳米颗粒分散氧化物多层复合薄膜.研究了在保持Au单层颗粒膜沉积时间一定时薄膜厚度一定、变化SiO₂的沉积时间及SiO₂的沉积时间一定而改变薄膜厚度时，多层薄膜在薄膜厚度方向的微观结构对吸收光谱的影响.研究结果表明：具有纳米层状结构的Au/SiO₂多层薄膜在560 nm波长附近有明显的表面等离子共振吸收峰，吸收峰的强度随Au颗粒的浓度增加而增强，在Au颗粒浓度相同的情况下，复合薄膜 关键词： 2纳米复合薄膜')" href="#">Au/SiO₂纳米复合薄膜 多靶磁控溅射 吸收光谱 有效介质理论     

CRT显示器稳定性实验研究

用屏幕色度计对一台SONY-G520显示器的显色特性进行了测量,研究了其开机稳定性和短、中、长期内的色差及色度偏差。实验结果表明,开机后,显示器的亮度Y和色度x,y分别可在2h,30min和1h达到相对稳定状态,且在达到相对稳定后,在短、中、长期内的平均色差分别为0.0611,0.1469和1.2536CIELAB色差单位;在中期内,Y,x,y,L,a,b的平均偏差分别为0.0663,0.0008,0.0015,0.0695,0.4740和0.1766。通过对显示器稳定性的测量,为在对比度敏感测量和色貌模型、图像质量、图像感知模型评价等研究领域中用显示器进行实验研究奠定了基础。     

Mesorbitolina (Cretaceous larger foraminifera) from the Yezo Group in Hokkaido,Japan and its stratigraphic and paleobiogeographic significance

In this paper, we describe an Aptian (Early Cretaceous) larger foraminiferal species Orbitolina (Mesorbitolina) parva from the limestone olistoliths in the lower part of the Yezo Group in the Yubari–Ashibetsu area, central Hokkaido and from limestone pebbles in the lowermost part of the Yezo Group in the Nakagawa area, northern Hokkaido. This is the first report of this species from the circum-North Pacific regions. Based on its occurrences, the shallow-marine carbonates, re-deposited in the lower part of the Yezo Group, are precisely assigned in age to the Late Aptian. Comparison of the lower part of the Yezo Group in central and northern Hokkaido indicates differences of the Aptian–Albian depositional history between the two areas. This study reveals that after Late Aptian, Mesogean key taxa (typical Cretaceous Tethyan biota) demised in the Northwest Pacific.     

A Reliability Analysis of Calculated Results for Odd-Even and Odd-Odd Nuclei in Relativistic Mean-Field Theory

We calculate the binding energies of Ni, Cu, Xe, Cs, Pt, Au, Np, Pu isotope chains using two interaction parameter sets NL-3 and NL-Z, and compared the relative errors of the even-even nuclei with those of odd-even nuclei and odd-odd nuclei. We find that the errors of binding energy of odd-even and odd-odd nuclei are not bigger than the one of even-even nuclei. The result shows that comparing with even-even nuclei, there is no systematic error and approximation in the calculations of the binding energy of odd-even and odd-odd nuclei with relativistic mean-field theory. In addition,the result is explained theoretically.     

The structure of monolayer SiO2 on Mo(1 1 2): A 2-D [Si-O-Si] network or isolated [SiO4] units?

In this letter, atomically resolved scanning tunneling microscopic (STM) images obtained from monolayer SiO₂/Mo(1 1 2) are presented. The results are consistent with a previously proposed structural model of isolated [SiO₄] units based on vibrational features observed by high-resolution electron energy loss spectroscopy (HREELS) and infrared reflection-absorption spectroscopy (IRAS), and oxygen species identified by ultra-violet photoemission spectroscopy (UPS). These results are inconsistent with a structural model that assumes a two-dimensional (2-D) [Si-O-Si] network. These data illustrate that a metal substrate, although coated with an oxide thin layer, can be directly imaged at the atomic-scale with STM.     

VOn±(n=0,1,2)的势能函数与光谱常数研究

用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VO^n±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:⁴Σ(VO^2-), ³Σ(VO^-), ⁴Σ(VO), ³Σ(VO⁺)和²Σ(VO²⁺). 其中VO^2-和VO²⁺的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO^2-和VO²⁺分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响. 关键词： 分子离子 密度泛函理论 势能函数 能级