A theoretical study of the dependence of the ASxSi6−x cluster structures and properties on composition

The effect of the composition ratio between arsenic and silicon atoms on the structures and properties of As_xSi_6?x (x = 0–6) have been systematically investigated using the density functional theory at the B3LYP/6‐311+G* level. The As_xSi_6?x clusters prefer substitutional rather than attaching structures; the Si‐rich clusters favor Si₆‐like structures, whereas the As‐rich clusters prefer As₆‐like structures. The As atoms locating at the framework may explain the difficulty of removal of arsenic impurities from polycrystalline silicon. In general, the average binding energies gradually decrease, implying the As_xSi_6?x clusters become increasingly unstable as x increases. Both the HOMO‐LUMO gaps and the As‐dissociation energies present a strong even–odd alternation, implying alternating chemical stability, with the even x members being more stable than the odd ones. The dissociation energies of an As atom from As_xSi_6?x are: 3.07, 2.84, 1.84, 2.52, 1.86, and 2.85 eV, for x = 1–6, respectively, and 3.80, 3.08, 2.64, 3.01, 2.93, 3.16 eV for Si (x = 0–5). These dissociation energy results should provide a useful reference for further experimental investigations. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Phase-only shaped laser pulses in optimal control theory: application to indirect photofragmentation dynamics in the weak-field limit

We implement phase-only shaped laser pulses within quantum optimal control theory for laser-molecule interaction. This approach is applied to the indirect photofragmentation dynamics of NaI in the weak-field limit. It is shown that optimized phase-modulated pulses with a fixed frequency distribution can substantially modify transient dissociation probabilities as well as the momentum distribution associated with the relative motion of Na and I.     

Θ-type Calderón-Zygmund operators with non-doubling measures

Let µ be a Radon measure on ? ^d which may be non-doubling. The only condition that µ must satisfy is µ(B(x, r)) ≤ Cr ⁿ for all x∈? ^d , r > 0 and for some fixed 0 < n ≤ d. In this paper, under this assumption, we prove that θ-type Calderón-Zygmund operator which is bounded on L ²(µ) is also bounded from L ^∞(µ) into RBMO(µ) and from H _atb ^1,∞ (µ) into L ¹(µ). According to the interpolation theorem introduced by Tolsa, the L ^p (µ)-boundedness (1 < p < ∞) is established for θ-type Calderón-Zygmund operators. Via a sharp maximal operator, it is shown that commutators and multilinear commutators of θ-type Calderón-Zygmund operator with RBMO(µ) function are bounded on L ^p (µ) (1 < p < ∞).     

On the spectral spread of bicyclic graphs with given girth

The spectral spread of a graph is defined to be the difference between the largest and the least eigenvalue of the adjacency matrix of the graph. A graph G is said to be bicyclic, if G is connected and |E(G)| = |V(G)|+ 1. Let B(n, g) be the set of bicyclic graphs on n vertices with girth g. In this paper some properties about the least eigenvalues of graphs are given, by which the unique graph with maximal spectral spread in B(n, g) is determined.     

Filtering with Marked Point Process Observations via Poisson Chaos Expansion

We study a general filtering problem with marked point process observations. The motivation comes from modeling financial ultra-high frequency data. First, we rigorously derive the unnormalized filtering equation with marked point process observations under mild assumptions, especially relaxing the bounded condition of stochastic intensity. Then, we derive the Poisson chaos expansion for the unnormalized filter. Based on the chaos expansion, we establish the uniqueness of solutions of the unnormalized filtering equation. Moreover, we derive the Poisson chaos expansion for the unnormalized filter density under additional conditions. To explore the computational advantage, we further construct a new consistent recursive numerical scheme based on the truncation of the chaos density expansion for a simple case. The new algorithm divides the computations into those containing solely system coefficients and those including the observations, and assign the former off-line.     

Numerical modelling and analysis of external gear pumps by applying generalized control volumes

Components in gear pumps usually involve complex geometrical arrangements in order to achieve the desired performance. The use of lumped parametric models is considered the most accurate and effective method for investigation of the associated design issues. In this study, the numerical modelling approach based on the lumped parameters and control volume concepts is reviewed, especially for gear teeth within the meshing zone. To apply the approach to the entire gear pump, control volume concepts are generalized to all gear pockets and flow orifices with some reasonable assumptions. The assumptions include instantaneous angular positions, orifice transitions and imagined control volumes with internal flows. The fluid dynamics and pump performance, which even have the measurement difficulties, can be estimated to investigate and optimize the design parameters of gears by the model. A simulation example and its experimental results of a gear machine are presented to validate the proposed approach in this article.     

(∈,∈∨ q(λ,μ))-模糊强正则子半群

本文是正则半群的模糊化研究工作的继续,首先给出了广义模糊强正则子半群的概念,其次基于模糊点理论给出了(∈,∈∨ q(λ,μ))-模糊强正则子半群的概念,并且讨论了它们的相关性质.最后获得了(∈,∈∨ q(λ,μ))-模糊强正则子半群的同态像与同态原像的有关性质.     

光纤放大器受激布里渊散射效应抑制

提出了一种多波长窄线宽光纤放大器,其种子光由多个单频激光耦合而成,所有单频激光波长几乎相等（波长间隔小于1 nm）,频率间隔大于两倍布里渊频移。建立了此类多波长窄线宽光纤放大器的完整理论模型,分析了放大器中受激布里渊散射（SBS）与种子数目的关系。搭建了双波长和三波长窄线宽光纤放大器,进行SBS阈值输出功率测定实验。实验结果与理论模拟结果基本一致,验证了理论模型的合理性;双波长和三波长放大可以有效抑制SBS效应,大幅提高放大器输出功率。     

刻槽结构高功率微波输出窗次级电子倍增效应

从理论上分析了周期性矩形刻槽对喇叭天线输出窗真空侧次级电子倍增的影响。采用动力学方法分析得到电子沿介质窗表面运动的渡越时间和碰撞能量,验证得到一定尺寸的矩形刻槽介质窗可以有效抑制次级电子倍增效应。在此情况下,对比了刻槽和不刻槽两种输出窗的辐射特性,发现周期2 mm、宽度1 mm、深度1 mm的矩形刻槽对介质窗辐射特性的影响可以忽略。     

一种橙光磷光铱(Ⅲ)配合物的合成、晶体结构及光电性质研究

采用二氯甲烷为溶剂,无水碳酸钾为缚酸剂,在25℃温和条件下,以2-苯基-4-甲基喹啉铱(III)氯桥二聚体[(4m2pq)2Ir(μ-Cl)2Ir(4m2pq)2]和乙酰丙酮(Hacac)进行配位,反应合成了新型铱(Ⅲ)配合物[(4m2pq)2Ir(acac)]。通过核磁共振氢谱(1H NMR)、碳谱(13C NMR)、X射线单晶衍射等确定分子结构,利用紫外-可见吸收光谱、发射光谱对其光物理性质进行研究。结果表明:(4m2pq)2Ir(acac)的单晶结构属三斜晶系,空间群为P1;(4m2pq)2Ir(acac)在二氯甲烷溶液中呈橙光发射,发射峰为597 nm,磷光寿命0.33μs,量子效率达50.4%。以(4m2pq)2Ir(acac)为客体掺杂在CBP中,制备了结构为ITO/NPB(30 nm)/CBP:(4m2pq)2Ir(acac)(质量分数6%和8%,20 nm)/BCP(10 nm)/Alq3(20 nm)/LiF(1 nm)/Al(150 nm)的橙色磷光有机电致发光器件,器件的最大亮度达到39 667 cd/m2,发射峰位于597 nm,最大电流效率为14.2 cd/A,最大功率效率为8.1 lm/W。