Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters

Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters(hexamer and above), the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster,vacancy formation, filling, and shifting can be observed from the results.     

Erratic fluctuations in 14.5A GeV/c 28Si−AgBr Collisions

Analysis of multiparticle production data on 14.5A GeV/c ²⁸Si?AgBr collisions in terms of erraticity is carried out and the results are compared with those obtained from the Monte Carlo simulated data (using event generator HIJING). It is shown that like the multifractal spectrum through G _qmoments, erraticity spectrum may also be constructed from the observed power-law behaviour of the erraticity moments. Further, for examining the dominance of statistical fluctuations over the erraticity behaviour, correlation-free Monte Carlo events are simulated and analyzed. A comparison of the experimental and simulation results indicates that the fluctuations observed in the case of experimental data are not only because of the statistical reasons, but may have some dynamical origin.     

Pixel entanglement: experimental realization of optically entangled d=3 and d=6 qudits

We demonstrate a simple experimental method for creating entangled qudits. Using transverse-momentum and position entanglement of photons emitted in spontaneous parametric down-conversion, we show entanglement between discrete regions of space, i.e., pixels. We map each photon onto as many as six pixels, where each pixel represents one level of our qudit state. The method is easily generalizable to create even higher dimensional, entangled states. Thus, the realization of quantum information processing in arbitrarily high dimensions is possible, allowing for greatly increased information capacity.     

Daphwazirin, biscoumarin glycopyranoside from Daphne oleoides

Daphwazirin, a new biscoumarin glycoside (1), along with four known compounds (2), (3), (4) and (5) has been isolated from the roots of Daphne oleoides. Its chemical structure is established as 7-hydroxy-8-[2-oxo-2H-1-benzopyran-7'-(O-alpha-L-rhamnosyl)-6'-yl]-2H-1-benzopyran-2-one through spectroscopic techniques and chemical analysis.     

Highly selective colorimetric naked-eye Cu2+ detection using new bispyrazolone silver nanoparticle-based chemosensor

In this work, we have successfully developed novel silver nanoconjugates of pyrazolone analogue and screened its chemosensing potential in aqueous medium. Bispyrazolone silver nanoparticles (Bispyra-AgNPs) were synthesised and characterised through FTIR, UV-visible spectroscopy and atomic force microscopy. The sensing ability was explored towards Ca²⁺, Cd²⁺, Co²⁺, Cu²⁺, Fe²⁺, Li⁺, Pb²⁺, La³⁺, Hg²⁺, Mg²⁺, Ni²⁺ and Ba²⁺ metal ions, respectively. Bispyra-AgNPs showed a highly quenching potential in selective recognition of Cu²⁺and colour of the solution immediately turned from yellow to purple, after the addition of Cu²⁺ in to the solution. The developed method also displayed a remarkable selectivity for Cu²⁺ over others interfering metal ions. The binding ratio and stoichiometry of host-guest complex was found to be 1:1 and determined by Job’s method. The propose method is facile and sensitive to detect Cu²⁺ with detection limit of 10 µM.     

Homogeneous Molecular Iron Catalysts for Direct Photocatalytic Conversion of Formic Acid to Syngas (CO+H2)

The catalytic decomposition of formic acid to generate syngas (a mixture of H₂ and CO) is a highly valuable strategy for energy conversion. Syngas can be used directly in internal combustion engines or can be converted to liquid fuels, meeting future energy challenges in a sustainable manner. Herein, we report the use of homogeneous molecular iron catalysts combined with a CdS nanorods (NRs) semiconductor to construct a highly efficient photocatalytic system for direct conversion of formic acid to syngas at room temperature and atmospheric pressure. Under optimal conditions, the photocatalytic system presents an activity of 150 mmol g_catalyst^?1 h^?1 towards H₂, and an apparent quantum yield (AQY) of 16.8 %, making it among the most active noble‐metal‐free photocatalytic systems for H₂ evolution from formic acid under visible light. Meanwhile, these iron‐based molecular catalysts also demonstrate remarkable enhancement in CO evolution with robust stability. The mechanistic role of the molecular catalyst is further investigated by using cyclic voltammetry, which suggests the formation of Fe^I species as the key step in the catalytic conversion of formic acid to syngas.     

GaP/GaPN核壳纳米线阵列修饰的硅光阴极的光电化学制氢反应（英文）

能够大规模同时提升电极的催化效率和稳定性对光电化学分解水系统的开发具有重要意义.硅是一种地球储量丰富且成熟的工业材料,由于其合适的带隙(1.1 eV)和优异的导电性,已被广泛用于光电化学制氢反应.然而,缓慢的表面催化反应和在电解液中的不稳定性限制了其在太阳能制氢中的实际应用.III-IV族半导体材料也具有较高的载流子传输特性且被广泛用于光电器件.其中,GaP的直接带隙和间接带隙分别为2.78和2.26 eV,可与硅组成串联型光电极用于光电化学分解水.然而,GaP的光腐蚀电位位于禁带中,很容易在光电催化过程中发生光腐蚀而导致性能大幅下降.本文报道了一种新型的GaP/GaPN核/壳纳米线修饰的p型硅(p-Si)串联型光阴极,同未修饰的p-Si相比,其光电化学制氢性能更高.这可归因于以下几点:(1)p-Si和GaP纳米线之间形成的p-n结促进了电荷分离;(2)GaPN相对于GaP具有更低的导带边位置,进一步促进了光生电子向电极表面的转移;(3)纳米线结构既缩短了光生载流子的收集距离,又增加了比表面积,从而加快了表面反应动力学.此外,在GaP中引入氮元素还提高了体系的光吸收和稳定性.我们所提出的高效、简便的改进策略可应用于其他的太阳能转换体系.利用简单的化学气相沉积法制备GaP/GaPN核/壳纳米线修饰的p-Si光阴极.首先在p-Si衬底上利用Au纳米颗粒作为催化剂生长GaP纳米线;然后,去除Au催化剂,并在氨气中退火便形成了GaP/GaPN核壳纳米线.高分辨透射电子显微镜,拉曼光谱和X射线光电子谱的表征结果均证实了氨气退火使得GaP纳米线表面形成了GaPN的薄壳层,同时证明了GaP/GaPN核壳纳米线具有可调的核壳结构.在模拟太阳光下作为光阴极用于光解水制氢反应时,GaP/GaPN核壳纳米线修饰的p-Si光阴极的起始电位为~0.14 V,而未修饰的p-Si电极的起始电位大约在?0.77 V.而且,GaP/GaPN核/壳纳米线修饰的p-Si光阴极比未修饰的p-Si光阴极具有更高的光电流密度,在水的还原电位下,其光电流密度为?0.3 mA cm^-2,且饱和光电流密度在?0.76 V时达到了?8.8 mA cm^-2.此外,GaP/GaPN核/壳纳米线修饰的p-Si光阴极的光电化学活性在10 h内没有发生明显下降.由此可见GaP/GaPN核/壳纳米线可以规模化有效地提升Si光电极的催化效率和稳定性.     

Mg and Ni Incorporated ZnO Diluted Magnetic Semiconductor for Magnetic and Photo-Catalytic Applications

Zinc oxide is recently being used as a magnetic semiconductor with the introduction of magnetic elements. In this work, we report phase pure synthesis of Mg and Ni co-substituted ZnO to explore its structure, optical, magnetic and photo-catalytic properties. X-ray diffraction analysis reveals the hexagonal wurtzite type structure having P63mc space group without any impurity phase. UV-Vis spectrophotometry demonstrates the variation in bandgap with the addition of Mg and Ni content in ZnO matrix. Magnetic measurements exhibit a clear boosted magnetization in Ni and Mg co-doped compositions with its stable value of bandgap corroborating the structural stability and magnetic tuning for its advanced applications in modern-day spintronic devices. Photo-catalytic measurements performed using methyl green degradation demonstrate an enhanced trend of activity in Mg and Ni co-doped compositions.