Evolution of geometrical structures,stabilities and electronic properties of neutral and anionic Li n Cu λ (n = 1–9, λ = 0, −1) clusters: compare with pure lithium clusters

The structural evolution, stabilities, and electronic properties of copper-doped lithium Li _n Cu^λ (n?=?1–9, λ?=?0, ?1) clusters have been systematically investigated using a density functional method at PW91PW91 level. Extensive searches for ground-state structures were carried out, and the results showed the copper tends to occupy the most highly coordinated position and form the largest probable number of bonds with lithium atoms. By calculating the binding energies per atom, fragmentation energies and the HOMO-LOMO gaps, we found LiCu, Li₇Cu, LiCu^?, Li₂Cu^? and Li₈Cu^? clusters have the stronger relative stability and enhanced chemical stability. The content and pattern of frontier MOs for the most stable doped isomers were analysed to investigate the bond nature of interaction among Li and Cu atoms. The results show some σ-type and π-type bonds are formed among them, and with small admixture of the Cu d characters. To achieve a deep insight into the electron localization and reliable electronic structure information, the natural population analysis and electron localization function were performed and discussed.     

Theory studies of the local lattice distortions and the EPR parameters for Cu2+, Mn2+ and Fe3+ centres in ZnWO4

The local lattice distortions and the electron paramagnetic resonance (EPR) parameters (g factors, hyperfine structure constants and zero-field splittings) for Cu²⁺, Mn²⁺ and Fe³⁺ in ZnWO₄ are theoretically studied based on the perturbation calculations for rhombically elongated octahedral 3d⁹ and 3d⁵ complexes. The impurity centres on Zn²⁺ sites undergo the local elongations of 0.01, 0.002 and 0.013 Å along the C₂ axis and the planar bond angle variations of 8.1°, 8.0° and 8.6° for Cu²⁺, Mn²⁺ and Fe³⁺, respectively, due to the Jahn–Teller effect and size and charge mismatch. In contrast to the host Zn²⁺ site with obvious axial elongation (～0.31 Å) and perpendicular (angular) rhombic distortion, all the impurity centres demonstrate more regular octahedral due to the above local lattice distortions. The copper centre exhibits significant Jahn–Teller reductions for the spin-orbit coupling and orbital angular momentum interactions, characterised by the Jahn–Teller reduction factor J (≈0.29 ? 1). The calculated EPR parameters agree well with the experimental results. The local structures of the impurity centres are analysed in view of the corresponding lattice distortions.     

Studies on controllability of directed networks with extremal optimization

Almost all natural, social and man-made-engineered systems can be represented by a complex network to describe their dynamic behaviors. To make a real-world complex network controllable with its desired topology, the study on network controllability has been one of the most critical and attractive subjects for both network and control communities. In this paper, based on a given directed–weighted network with both state and control nodes, a novel optimization tool with extremal dynamics to generate an optimal network topology with minimum control nodes and complete controllability under Kalman’s rank condition has been developed. The experimental results on a number of popular benchmark networks show the proposed tool is effective to identify the minimum control nodes which are sufficient to guide the whole network’s dynamics and provide the evolution of network topology during the optimization process. We also find the conclusion: “the sparse networks need more control nodes than the dense, and the homogeneous networks need fewer control nodes compared to the heterogeneous” (Liu et al., 2011  [18]), is also applicable to network complete controllability. These findings help us to understand the network dynamics and make a real-world network under the desired control. Moreover, compared with the relevant research results on structural controllability with minimum driver nodes, the proposed solution methodology may also be applied to other constrained network optimization problems beyond complete controllability with minimum control nodes.     

Half-Width Integral Method for Gas Concentration Measuring in Tunable Diode Laser Absorption Spectroscopy

ABSTRACT

We analyze the influence of random errors and absorption shape fitting errors on gas concentration measurement in tunable diode laser absorption spectroscopy. We then propose a new data processing method according to the characteristic of random errors and fitting absorption shape. This method only uses the integral value within the half width at half maximum of the fitting absorption shape to determine the gas concentration in actual measurements. Meanwhile, the O₂ transition at 13,150.197 cm^?1 is selected to measure the O₂ concentration using this method. Compared with the traditional method, the method established in this paper can accurately measure O₂ concentration.     

Accurate Measurement of a Small Defect in a Planar Waveguide

Abstract

A non-destructive test method of a small defect (a dust particle or an air bubble) in a strongly confined planar waveguide is demonstrated in this work. Based on strong resonances between the small defect and some special incident wavelengths, an accurate reconstruction of the defect parameters can quickly be obtained from our previous numerical method. An example is given to verify the validity of the present measurement method.     

On strictly separating vectors and reflexivity

It is shown that the set of strongly disjoint pairs of strictly separating vectors for an operator space is open, and an operator subspace having a strongly disjoint pair of strictly separating vectors is reflexive. Some applications are discussed.     

Recognizing the P4-structure of a tree

The P₄-structure of a graphG =(V,E) is a hypergraphH = (V,F) such that, for every hyperedgeA inF, the cardinality ofA is four and the subgraph of G induced byA is a path. It is proved in this paper that the P₄-structure of a tree can be recognized in polynomial time.     

Polarimetric-Spectral-Sensitive Compressed Ultrafast Photography Enables Real-Time Intensity Visualization of Time-Varying Polarized Ultrafast Laser Pulses

Ultrafast laser pulses with complex spatiotemporal and polarization couplings have shown great application prospects in coherent control, particle acceleration, molecular dynamics excitation, and chiral or anisotropic detection. It is very important to observe the polarization-coupled ultrafast laser pulses for characterizing the performance of laser source and understanding the laser-matter interaction, but there is currently no detection technique that can completely characterize them, including the spatio-, spectral-, and polarimetric-temporal information. In this work, a polarimetric-spectral-sensitive has been compressed ultrafast photography (PS-CUP) to realize the real-time intensity visualization of time-varying polarized (TP) ultrafast laser pulses. PS-CUP can not only distinguish the polarization state of a TP pulse, but also realize the spatio-, spectral- and polarimetric-temporal measurement. To demonstrate the ability of polarization resolving detection, PS-CUP is used to successfully distinguish between the sinistral and dextral TP pulses and measure the angle and degree of linear polarization of a dextral TP pulse, respectively, and the experimental results are highly consistent with theoretical simulations. Owing to the unprecedented multidimensional detection ability, PS-CUP is prospected to provide a powerful tool for the diagnosis of various complex ultrafast laser pulses and the detection of ultrafast chiral optics.