甲基紫分子拉曼激发虚态的研究

从拉曼峰强入手,求得了甲基紫分子的“时间分辨键极化率”,并与第一原理计算的基态电子密度做对比,讨论了该分子的激发拉曼虚态的性质.研究结果表明,该分子的拉曼激发虚态中电子向分子外围以及两环之间的键流动,并且拉曼弛豫后的键极化率分布与基态电子的密度分布相似.通过研究键极化率的弛豫过程,发现连接两环的键上的键极化率弛豫时间较其他键大.这些结果说明了甲基紫这类双环分子拉曼激发虚态的性质,这对于研究拉曼散射的中间态具有一定意义. 关键词： 拉曼峰强 时间分辨键极化率 弛豫特征时间     

Optical properties of SrTiO<Subscript>3</Subscript> thin films by pulsed laser deposition

SrTiO₃ thin films were prepared on a fused-quartz substrate by pulsed laser deposition (PLD). Dense and homogeneous films with a thickness of 260 nm were prepared. Optical constants (refractive index n and extinction coefficient k) were determined from the transmittance spectra using the envelope method. The optical band gap energy of the films was found to be 3.58 eV, higher than the 3.22 eV for bulk SrTiO₃, attributable to the film stress exerted by the substrate. The dispersion relation of the refractive index vs. wavelength follows the single electronic oscillator model. The refractive index and the packing density for the PLD-prepared SrTiO₃ thin films are higher than those for the SrTiO₃ films prepared by physical vapor deposition, sol–gel and RF sputtering. Received: 18 March 2002 / Accepted: 7 October 2002 / Published online: 8 January 2003 RID="*" ID="*"Corresponding author. Fax: +86-25/359-5535, E-mail: mszhang@nju.edu.cn     

Interference effects on the photoionization cross sections between two neighbouring atoms: nitrogen as an example

Interference effects on the photoionization cross sections between two neighbouring atoms are considered based on the coherent scattering of the ionized electrons by the two nuclei when their separation is less than or comparable to the de Broglie wave length of the ionized electrons. As an example, the single atomic nitrogen ionization cross section and the total cross sections of two nitrogen atoms with coherently added photoionization amplitudes are calculated from the threshold to about 60~\AA (1~\AA=0.1~nm) of the photon energy. The photoionization cross sections of atomic nitrogen are obtained by using the close-coupling R-matrix method. In the calculation 19 states are included. The ionization energy of the atomic nitrogen and the photoionization cross sections agree well with the experimental results. Based on the R-matrix results of atomic nitrogen, the interference effects between two neighbouring nitrogen atoms are obtained. It is shown that the interference effects are considerable when electrons are ionized just above the threshold, even for the separations between the two atoms are larger than two times of the bond length of N₂ molecules. Therefore, in hot and dense samples, effects caused by the coherent interference between the neighbours are expected to be observable for the total photoionization cross sections.     

A Representation of the Lorentz Spin Group and Its Application

For an integer m ≥ 4, we define a set of 2[m/2] × 2[m/2] matrices γj （m）, （j = 0, 1,..., m - 1） which satisfy γj （m）γk （m） ＋γk （m）γj （m） = 2ηjk （m）I[m/2], where （ηjk （m）） 0≤j,k≤m-1 is a diagonal matrix, the first diagonal element of which is 1 and the others are -1, I[m/2] is a 2[m/1] × 2[m/2] identity matrix with [m/2] being the integer part of m/2. For m = 4 and 5, the representation （m） of the Lorentz Spin group is known. For m≥ 6, we prove that （i） when m = 2n, （n ≥ 3）, （m） is the group generated by the set of matrices {T｜T=1/√ξ（（I＋k） 0 ＋ 0 I-K） （ U 0 0 U）, （ii） when m = 2n ＋ 1 （n≥ 3）, （m） is generated by the set of matrices {T｜T=1/√ξ（I -k^- k I）U,U∈ （m-1）,ξ=1-m-2 ∑k,j=0 ηkja^k a^j〉0, K=i[m-3 ∑j=0 a^j γj（m-2）＋a^（m-2） In],K^-=i[m-3∑j=0 a^j γj（m-2）-a^（m-2） In]}     

Planarization machining of sapphire wafers with boron carbide and colloidal silica as abrasives

The as-cutted sapphire wafers are planarized by the grinding and polishing two-step machining processes with micrometer B₄C and nanometer silica as abrasives, respectively. The material removal rates (MRRs) of two processes are measured. During the polishing process, the MRR increases with the down-pressure increased, whereas the rotational speeds have less effect on the MRR. The alkaline colloidal silica is more favorable than the acidic to polish sapphire wafer. The ground and polished surfaces of the substrate are compared by scanning electron microscopy, atomic force microscopy, and X-ray rocking curves. Our results show that B₄C abrasives are effective in elimination of the ununiformity in thickness within a wafer. The colloidal silica can achieve a nanoscale flatness of wafer, but the lasting polishing time seems unfavorable. The polishing process is also analyzed in terms of chemical mechanical polishing mechanism.     

Plasticity and ab initio characterizations on Fe4N produced on the surface of nanocrystallized 18Ni-maraging steel plasma nitrided at lower temperature

18Ni-maraging steel has been entirely nanocrystallized by a series of processes including solution treatment, hot-rolling deformation, cold-drawn deformation and direct electric heating. The plasma nitriding of nanocrystallized 18Ni-maraging steel was carried out at 410 °C for 3 h and 6 h in a mixture gas of 20% N₂ + 80% H₂ with a pressure of 400 Pa. The surface phase constructions and nitrogen concentration profile in surface layer were analyzed using an X-ray diffractometer (XRD) and the glow discharge spectrometry (GDS), respectively. The results show that an about 2 μm thick compound layer (mono-phase γ′-Fe₄N) can be produced on the top of the surface layer of nanocrystallized 18Ni-maraging steel plasma nitrided at 410 °C for 6 h. The measured hardness value of the nitrided surface is 11.6 GPa. More importantly, the γ′-Fe₄N phase has better plasticity, i.e., its plastic deformation energy calculated from the load-displacement curve obtained by nano-indentation tester is close to that of nanocrystallized 18Ni-maraging steel. Additionally, the mechanical properties of γ′-Fe₄N phase were also characterized by first-principles calculations. The calculated results indicate that the hardness value and the ratio of bulk to shear modulus (B/G) of the γ′-Fe₄N phase are 10.15 GPa and 3.12 (>1.75), respectively. This demonstrates that the γ′-Fe₄N phase has higher hardness and better ductility.     

Completeness and unbiased estimation of mean vector in the multivariate group sequential case

We consider estimation after a group sequential test about a multivariate normal mean, such as a χ² test or a sequential version of the Bonferroni procedure. We derive the density function of the sufficient statistics and show that the sample mean remains to be the maximum likelihood estimator but is no longer unbiased. We propose an alternative Rao-Blackwell type unbiased estimator. We show that the family of distributions of the sufficient statistic is not complete, and there exist infinitely many unbiased estimators of the mean vector and none has uniformly minimum variance. However, when restricted to truncation-adaptable statistics, completeness holds and the Rao-Blackwell estimator has uniformly minimum variance.     

Periodic solutions for a class of superquadratic Hamiltonian systems

We prove the existence of nontrivial critical points for a class of superquadratic nonautonomous second-order Hamiltonian systems by applying condition ^∗(C) to critical point theory, and some new solvability conditions of nontrivial periodic solutions are obtained.     

Abnormal blueshift of UV emission in single-crystalline ZnO nanowires

Single-crystalline ZnO nanowires (NWs) were synthesized by a facile vapor transport method. The good orientation and high crystal quality were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM) and high-resolution transmission electron microscope (HRTEM) measurements. Excitation-power-dependence photoluminescence spectra of ZnO NWs show that the UV emission displayed an evident blueshift with increasing excitation power and the corresponding energy shift might be as large as 10 meV. This anomalous phenomenon correlates to the band bending level caused by the surface built-in electric field due to the existence of substantial oxygen vacancies. By increasing the excitation power, the enhanced neutralization effect near the surface will reduce the built-in electric field and lead to a reduction of band bending which triggers the blueshift of the UV emission.     

Multi-kernel regularized classifiers

A family of classification algorithms generated from Tikhonov regularization schemes are considered. They involve multi-kernel spaces and general convex loss functions. Our main purpose is to provide satisfactory estimates for the excess misclassification error of these multi-kernel regularized classifiers when the loss functions achieve the zero value. The error analysis consists of two parts: regularization error and sample error. Allowing multi-kernels in the algorithm improves the regularization error and approximation error, which is one advantage of the multi-kernel setting. For a general loss function, we show how to bound the regularization error by the approximation in some weighted L^q$L^q$ spaces. For the sample error, we use a projection operator. The projection in connection with the decay of the regularization error enables us to improve convergence rates in the literature even for the one-kernel schemes and special loss functions: least-square loss and hinge loss for support vector machine soft margin classifiers. Existence of the optimization problem for the regularization scheme associated with multi-kernels is verified when the kernel functions are continuous with respect to the index set. Concrete examples, including Gaussian kernels with flexible variances and probability distributions with some noise conditions, are used to illustrate the general theory.