Ag-mediated charge transfer from electron-doped SrTiO3 to CO and NO: A first-principles study

Ag-mediated charge transfer from electron-doped SrTiO₃ to molecules CO and NO has been studied through the first-principles calculations based on density functional theory (DFT). Evaluation of Fukui functions indicates that Ag atom on SrTiO₃ (001) surface is presented as an active reduction and oxidation site. It shows that Ag prefers to mediate the charge transfer from electronically excited SrTiO₃ to target species. It illustrates that electron initially transfers from electron-doped SrTiO₃ to Ag, i.e., Ag is negatively charged. Interfacial charge transfer induces dipole moment and changes the surface work function. SrO-termination of SrTiO₃ (001) surface has weak activity to CO and NO while CO and NO can be strongly adsorbed on the negatively charged Ag atom. Negatively charged Ag donates its charge to the molecules. Charge occupies the molecule π_2p* orbital, which is responsible for the activation of the molecular bonds. Evidence that deposited metals on photocatalyst surface can efficiently separate the photogenerated electron-hole pairs has been addressed in this study.     

The 2-D growth of gold on single-layer graphene/Ru(0001): Enhancement of CO adsorption

The growth and morphology of two-dimensional (2-D) gold islands on a single-layer graphene supported on Ru(0001) have been studied by scanning tunneling microscopy (STM). Our findings show that gold exhibits 2-D structures up to a gold dosage of 0.75 equivalent monolayers, and that these 2-D gold islands are thermally stable at room temperature. Parallel polarization modulation infrared reflection absorption spectroscopic (PM-IRAS) and high resolution electron energy loss spectroscopic (HREELS) studies indicate that carbon monoxide (CO) adsorbs on these 2-D gold islands at 85 K, showing a characteristic CO stretching feature at 2095 cm^? 1 for a saturation coverage of CO. The red shift of the CO stretching frequency compared to that on charge neutral gold is consistent with electron transfer from graphene to gold, i.e., an electron-rich gold overlayer. Preliminary data obtained by dosing molecular oxygen onto this CO pre-covered surface suggest that the 2-D gold islands catalyze the oxidation of CO.     

Density functional study of TaSin (n = 1-3, 12) clusters adsorbed to graphene surface

A plane-wave density functional theory (DFT) calculations have been performed to investigate structural and electronic properties of TaSi_n (n = 1-3, 12) clusters supported by graphene surface. The resulting adsorption structures are described and discussed in terms of stability, bonding, and electron transfer between the cluster and the graphene. The TaSi_n clusters on graphene surface favor their free-standing ground-state structures. Especially in the cases of the linear TaSi₂ and the planar TaSi₃, the graphene surface may catalyze the transition of the TaSi_n clusters from an isomer of lower dimensionality into the ground-state structure. The adsorption site and configuration of TaSi_n on graphene surface are dominated by the interaction between Ta atom and graphene. Ta atom prefers to adsorb on the hollow site of graphene, and Si atoms tend to locate on the bridge site. Further, the electron transfer is found to proceed from the cluster to the surface for n = 1 and 2, while its direction reverses as n > 2. For the case of TaSi, chemisorption is shown to prevail over physisorption as the dominant mode of surface-adsorbate interaction by charge density analysis.     

Luminescent properties of Dy doped SrMoO4 phosphor

Trivalent dysprosium ions (Dy³⁺) doped strontium molybdate (SrMoO₄) phosphors were synthesized by solid-state reaction and their photoluminescence (PL) properties were investigated. X-ray powder diffraction (XRD) analysis confirmed the formation of SrMoO₄:Dy³⁺. PL measurements indicated that the phosphor exhibited intense emission at 482, 490 (⁴F_9/2→⁶H_15/2) and 575 nm (⁴F_9/2→⁶H_13/2) under UV excitation. The effect of the doping concentration of Dy³⁺in SrMoO₄:Dy³⁺ on the PL was investigated in detail. Na⁺ ion was a good charge compensator for SrMoO₄:Dy³⁺.     

Schloegl’s Second Model for Autocatalysis on a Cubic Lattice: Mean-Field-Type Discrete Reaction-Diffusion Equation Analysis

Schloegl’s second model for autocatalysis on a hypercubic lattice of dimension d≥2 involves: (i) spontaneous annihilation of particles at lattice sites with rate p; and (ii) autocatalytic creation of particles at vacant sites at a rate proportional to the number of diagonal pairs of particles on neighboring sites. Kinetic Monte Carlo simulations for a d=3 cubic lattice reveal a discontinuous transition from a populated state to a vacuum state as p increases above p=p _e . However, stationary points, p=p _eq (≤p _e ), for planar interfaces separating these states depend on interface orientation. Our focus is on analysis of interface dynamics via discrete reaction-diffusion equations (dRDE’s) obtained from mean-field type approximations to the exact master equations for spatially inhomogeneous states. These dRDE can display propagation failure absent due to fluctuations in the stochastic model. However, accounting for this anomaly, dRDE analysis elucidates exact behavior with quantitative accuracy for higher-level approximations.     

Characterization of coating probe with Ti-DLC for electrical scanning probe microscope

In electrical scanning probe microscope (ESPM) applications, the wear and conductivity of the probe are undoubtedly serious concerns since they affect the integrity of the measurements. This study investigates the characterization of Ti doped diamond-like-carbon (DLC) as coating material on a silicon cantilever for ESPM. We deposited a layer of Ti-DLC thin film on the surface of Si cantilever by magnetron sputtering. The morphology and composition of the Ti-DLC films were characterized by scanning electron microscopy and Raman spectroscopy, respectively. We also compared the wear resistance, electric conductivity and scanning image quality of the Ti-DLC-coated probes with those of commercially available conductive probes. The results showed that the electric conductivity and the scanning image quality of the Ti-DLC-coated probes were the same as the commercial conductive probes, while the wear resistance and service life was significantly better.     

腔内倍频调Q激光器中脉冲光场的时间不稳定性研究

以腔内倍频调Q激光器工作原理为基础,研究了多种形式抽运光分布的情况下倍频光的脉冲形状以及脉冲持续过程中光场分布的时间不稳定性,分析了倍频光光束质量随时间的变化规律.发现腔内倍频调Q激光器输出的倍频光光场分布在脉冲的持续过程中并不稳定,呈持续变化.对高斯型抽运的情况研究发现,减小腔长会使脉冲光场分布的不稳定性减小;而增加...     

The characterization of Cr secondary oxide phases in ZnO films studied by X-ray spectroscopy and photoemission spectroscopy

X-ray absorption near-edge structure (XANES), X-ray emission spectroscopy (XES), and X-ray photoemission spectroscopy (XPS) were used to characterize the Cr secondary oxide phases in ZnO films that had been prepared using a co-sputtering method. Analysis of the Cr L_3,2-edge XANES spectra reveals that the intensity of white-line features decreases subtly as the sputtering power increases, indicating that the occupation of Cr 3d orbitals increases with Cr concentration in (Zn, Cr)O films. The O K-edge spectra show that the intensity of XANES features of (Zn, Cr)O films is lower than those of ZnO film, suggesting enhanced occupation of O 2p-derived states through O 2p-Cr 3d hybridization. The XES and XPS spectra indicate that the line shapes in the valence band of (Zn, Cr)O films are quite different from those of ZnO and that the Cr₂O₃ phase dominates the spinel structure of (Zn, Cr)O films increasingly as the Cr sputtering power is increased. Over all results suggest that the non-ferromagnetic behavior of (Zn, Cr)O films can be attributed to the dominant presence of Cr₂O₃, whereas the bulk comprise phase segregations of Cr₂O₃ and/or ZnCr₂O₄, which results them the most stable TM-doped ZnO material against etching.     

降雨对532nm和1064nm激光传输的衰减特性研究

降雨会对激光信号产生严重的衰减,从而给激光目标探测的应用带来一定影响.激光在降雨中的传输衰减已在红外波段做了大量的实验研究,而可见光波段激光在雨中的传输衰减特性还未见报道.基于夫琅禾费衍射和几何光学散射理论,建立雨滴对532 nm绿激光和1064 nm近红外激光光束的传输衰减模型,对比分析两波长激光在不同降雨量下的衰减...     

干涉高斯光诱导的表面等离子激元驻波场的分析

考虑到实际入射光强的空间分布不均匀,基于Kretschmann模型并采用角谱方法分析模拟了两束高斯光干涉诱导表面等离子激元(SPP)驻波场。与理想平面波不同,高斯光诱导的SPP干涉条纹幅值大小不等,分布复杂,这表明光强空间非均匀程度会严重地影响到曝光深度的分布。还分析了金属薄膜的厚度、损耗以及光刻胶的介电常数对SPP驻波场的影响,并得出不恰当的金属板厚和细微损耗都会极大削弱SPP驻波场,而如果光刻胶的介电常数过大则有可能产生不了表面等离子体共振的结论。