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.     

A note on minimum degree conditions for supereulerian graphs

A graph is called supereulerian if it has a spanning closed trail. Let G be a 2-edge-connected graph of order n such that each minimal edge cut SE(G) with |S|3 satisfies the property that each component of G−S has order at least (n−2)/5. We prove that either G is supereulerian or G belongs to one of two classes of exceptional graphs. Our results slightly improve earlier results of Catlin and Li. Furthermore, our main result implies the following strengthening of a theorem of Lai within the class of graphs with minimum degree δ4: If G is a 2-edge-connected graph of order n with δ(G)4 such that for every edge xyE(G) , we have max{d(x),d(y)}(n−2)/5−1, then either G is supereulerian or G belongs to one of two classes of exceptional graphs. We show that the condition δ(G)4 cannot be relaxed.     

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.     

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.     

弱拓扑和强可容许拓扑之间的一个关系

本文对局部凸空间X及其对偶X′，建立了弱拓扑σ（X，X′）和强拓扑β（X，X′）之间的一个新关系，改进了有关（X，X′）－－可容许拓扑全体上的不变性结果。     

Yellow‐light‐emitting cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative: Its synthesis and optical properties

A soluble cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative ( 9 ) was synthesized and characterized. Comparison between 9 and its model compound ( 10 ) showed that the chromophore in 9 remained to be well defined as a result of a π‐conjugation interruption at adjacent m‐phenylene units. The attachment of a cyano substituent only at the β position of the vinylene allowed the maximum electronic impact of the cyano group on the optical properties of the poly(p‐phenylene vinylene) material. At a low temperature (?108 or ?198 °C), the vibronic structures of 9 and 10 were partially resolved. The absorption and emission spectra of a film of 9 were less temperature‐dependent than those of a film of 10 , indicating that the former had a lower tendency to aggregate. A light‐emitting diode (LED) based on 9 emitted yellow light (λ_max ≈ 578 nm) with an external quantum efficiency of 0.03%. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3149–3158, 2003     

Cavitation mechanism in cyanobacterial growth inhibition by ultrasonic irradiation

To prevent cyanobacterial bloom in eutrophic water by ultrasonic method, ultrasonic irradiations with different parameters were tested to inhibit Spirulina platensis from growth. The experimental result based on cyanobacterial growth, chlorophyll a and photosynthetic activity showed that, the ultrasonic irradiation inhibited cyanobacterial proliferation effectively, furthermore the inhibition effectiveness increased in the order: 200 kHz>1.7 MHz>20 kHz and became saturated with the increased power. The inhibition mechanism can be mainly attributed to the mechanical damage to the cell structures caused by ultrasonic cavitation, which was confirmed by light microscopy and differential interference microscopy. The optimal frequency of 200 kHz in cavition and sonochemistry was also most effective in cyanobacterial growth inhibition. The higher frequency of 1.7 MHz is weaker than 20 kHz in cavitation, but has more effective inhibition because it is nearer to the resonance frequency of gas vesicle. The inhibition saturation with ultrasonic power was due to the ultrasonic attenuation induced by the acoustic shielding of bubbles enclosing the radiate surface of transducer.