C72,La2@C72几何结构和电子性质的计算研究

采用密度泛涵理论(density functional theory,DFT)中的广义梯度近似(generally gradient approximation,GGA)对富勒烯C72和内掺金属La富勒烯La2@C72三种同分异构体的几何结构和电子结构进行研究.发现在C72的三种同分异构体中,满足独立五边形规则(isolated-pentagon-rule,IPR)的C72(D6d)结构最为稳定;在La2@C72三种同分异构体中,有着两对两两相邻五元环(twofused-pentagon)的La2@C72(#10611)结构最为稳定,而满足IPR的La2@C72(D6d)的结构变成了最不稳定结构.从能级图和态密度图分析得知,笼子稳定性的变化与La原子的原子轨道与C72原子轨道之间的杂化有关.Mulliken电荷分析得知,La2@C72(#10611)的两个La原子共转移了约3个电子给C72,并且,它们几乎分布在整个C笼上,形成的电子结构为La23+@C3-72.净自旋分析得知,La2@C72(#10611)中La原子磁性完全淬灭.     

工科物理实验课程改革与实践

针对21世纪实验教学的要求,介绍了开展工科物理实验教学体系与教学内容改革的经验。     

Dynamic complexities in predator–prey ecosystem models with age-structure for predator

Natural populations, whose generations are non-overlapping, can be modelled by difference equations that describe how the populations evolve in discrete time-steps. In the 1970s ecological research detected chaos and other forms of complex dynamics in simple population dynamics models, initiating a new research tradition in ecology. However, in former studies most of the investigations of complex population dynamics were mainly concentrated on single populations instead of higher dimensional ecological systems. This paper reports a recent study on the complicated dynamics occurring in a class of discrete-time models of predator–prey interaction based on age-structure of predator. The complexities include (a) non-unique dynamics, meaning that several attractors coexist; (b) antimonotonicity; (c) basins of attraction (defined as the set of the initial conditions leading to a certain type of an attractor) with fractal properties, consisting of pattern of self-similarity and fractal basin boundaries; (d) intermittency; (e) supertransients; and (f) chaotic attractors.     

Solitary waves and their bifurcations of KdV like equation with higher order nonlinearity

We investigate the KdV like equation with higher order nonlinearity ut + a(1 +bun)unux + uxxx = 0with n ≥ 1, a, b ∈ R and α≠ 0. The bifurcations and explicit expressions of solitary wave solutions for theequation are discussed by using the bifurcation method and qualitative theory of dynamical systems. Thebifurcation diagrams, existence and number of the solitary waves are given.     

考虑到束-波相互作用的速调管离子噪声二维模拟

采用粒子模拟的方法并考虑电子束与电磁波的相互作用，首次直接得到了速调管输出信号的离子噪声图像，阐述了束电子、二次电子、离子、电磁场之间的相互作用的动力学过程. 指出离子噪声所表现出来的相位波动是由电子束速度的波动引起的，电子束速度的变化来源于管内离子数量的变化，离子的数量的变化又与电子束状态变化相互影响，这是离子噪声产生的根本原因. 二次电子对离子噪声产生过程的影响甚微，但是其行为却反映了离子噪声的形成机理. 离子噪声引发的输出信号幅度波动取决于电子束速度和半径的改变，与离子行为密切相关. 关键词： 离子噪声 速调管 粒子模拟 电子束     

Syntheses, structures, and properties of novel molybdenum and tungsten complexes of fullerenes

The synthesis and characterization of several fullerene-based organometallic complexes containing Mo and W is reported.     

Two-dimensional Anhydrous Cadmium(II) Phthalate

The in situ hydrolysis of phthalyl-γ-glutaminyl-histidine with Cd(ClO₄)₂·6H₂O in the presence of water and methanol affords a novel two-dimensional cadmium coordination polymer, a new phase, anhydrous cadmium(II) phthalate, ( 1 ). The structure was determined by single crystal X-ray diffraction. Crystal data: P2₁/c, a = 13.8168(14), b = 7.0351(7), c = 8.2054(8) Å, β = 105.540(2)°, V = 768.43(13) ų, Z = 4, R₁ = 0.0380, wR₂ = 0.1111.     

Synthesis and characterization of a polyfluorene containing carbazole and oxadiazole dipolar pendent groups and its application to electroluminescent devices

We have synthesized a blue‐light‐emitting polyfluorene (PF) derivative ( PF‐CBZ‐OXD ) that presents bulky hole‐transporting carbazole and electron‐transporting oxadiazole pendent groups functionalized at the C‐9 positions of alternating fluorene units. The results from photoluminescence and electrochemical measurements indicate that both the side chains and the PF main chain retain their own electronic characteristics in the copolymer. An electroluminescent device incorporating this polymer as the emitting layer was turned on at 4.5 V; it exhibited a stable blue emission with a maximum external quantum efficiency of 1.1%. Moreover, we doped PF‐CBZ‐OXD and its analogue PF‐TPA‐OXD with a red‐light‐emitting iridium phosphor for use as components of phosphorescent red‐light emitters to investigate the effect of the host's HOMO energy level on the degree of charge trapping and on the electrophosphorescent efficiency. We found that spectral overlap and individual energy level matching between the host and guest were both crucial features affecting the performance of the electroluminescence devices. Atomic force microscopy measurements indicated that the dipolar nature of PF‐CBZ‐OXD , in contrast to the general nonpolarity of polydialkylfluorenes, provided a stabilizing environment that allowed homogeneous dispersion of the polar iridium triplet dopant. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 2925–2937, 2007     

技术创新与增长期权定价

本采用了净现值(NPV)和实物期权定价方法对一个实际的MMDS的发射放大器项目进行了定价，并对两种方法定价的结果进行了分析和对比。由于实物期权方法定价的结果包含项目中的增长期权和放弃期权的价值，因而实物期权方法定价的结果比NPV方法定价的结果更合理和更高。     

Living/controlled radical copolymerization of N‐substituted maleimides with styrene in 1‐butyl‐3‐methylimidazolium hexafluorophosphate and anisole

The atom transfer radical copolymerization of N‐substituted maleimides such as N‐phenylmaleimide (PhMI), N‐cyclohexylmaleimide (ChMI), and N‐butylmaleimide (NBMI) with styrene initiated with dendritic polyarylether 2‐bromoisobutyrates in an ionic liquid, 1‐butyl‐3‐methylimidazolium hexafluorophosphate ([bmim][PF₆]), at room temperature and anisole at 110 °C was investigated. The dendritic‐linear block copolymers obtained in ionic liquid possessed well‐defined molecular weight and low polydispersity (1.05 < M_w/M_n < 1.32) and could be used as a macroinitiator for chain‐extension polymerization, suggesting the living nature of the reaction system. The ionic liquids containing catalyst could be recycled in the atom transfer radical polymerization systems without further treatment. Compared with polymerization conducted in anisole, the polymerization in ionic liquid had a stronger tendency for alternation. The tendency for alternation decreased in the order PhMI > NBMI > ChMI in [bmim][PF₆] and PhMI > ChMI > NBMI in anisole. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2156–2165, 2003