Silicon monohydride clusters Si(n)H (n = 4-10) and their anions: structures, thermochemistry, and electron affinities

The molecular structures, electron affinities, and dissociation energies of the Si(n)H/Si(n)H- (n = 4-10) species have been examined via five hybrid and pure density functional theory (DFT) methods. The basis set used in this work is of double-zeta plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. The geometries are fully optimized with each DFT method independently. The three different types of neutral-anion energy separations presented in this work are the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). The first Si-H dissociation energies, D(e)(Si(n)H --> Si(n) + H) for neutral Si(n)H and D(e)(Si(n)H- --> Si(n)- + H) for anionic Si(n)H- species, have also been reported. The structures of the ground states of these clusters are traditional H-Si single-bond forms. The ground-state geometries of Si5H, Si6H, Si8H, and Si9H predicted by the DFT methods are different from previous calculations, such as those obtained by Car-Parrinello molecular dynamics and nonorthogonal tight-binding molecular dynamics schemes. The most reliable EA(ad) values obtained at the B3LYP level of theory are 2.59 (Si4H), 2.84 (Si5H), 2.86 (Si6H), 3.19 (Si7H), 3.14 (Si8H), 3.36 (Si9H), and 3.56 (Si10H) eV. The first dissociation energies (Si(n)H --> Si(n) + H) predicted by all of these methods are 2.20-2.29 (Si4H), 2.30-2.83 (Si5H), 2.12-2.41 (Si6H), 1.75-2.03 (Si7H), 2.41-2.72 (Si8H), 1.86-2.11 (Si9H), and 1.92-2.27 (Si10H) eV. For the negatively charged ion clusters (Si(n)H- --> Si(n)- + H), the dissociation energies predicted are 2.56-2.69 (Si4H-), 2.80-3.01 (Si5H-), 2.86-3.06 (Si6H-), 2.80-3.03 (Si7H-), 2.69-2.92 (Si8H-), 2.92-3.18 (Si9H-), and 2.89-3.25 (Si10H-) eV.     

Behaviors and mechanisms of copper adsorption on hydrolyzed polyacrylonitrile fibers

Polyacrylonitrile fiber (PANF) was hydrolyzed in a solution of sodium hydroxide and the hydrolyzed polyacrylonitrile fiber (HPANF) was used as an adsorbent to remove copper ions from aqueous solution. Scanning electron microscopy (SEM) showed that the hydrolysis process made the surface of HPANF rougher than that of PANF. Fourier transform infrared (FTIR) spectroscopy revealed that the HPANF contained conjugated imine (-Cz=Nz-) sequences. Batch adsorption results indicated that the HPANF was very effective in adsorbing copper, and the adsorption equilibrium could be reached within 10-20 min. Atomic force microscopy (AFM) showed that some aggregates formed on the surface of the HPANF after copper ion adsorption and the average surface roughness (R(a)) value of the HPANF changed from 0.363 to 3.763 nm due to copper adsorption. FTIR analysis indicated that copper adsorption caused a decrease of the light adsorption intensity of the imine (-Cz=Nz-) groups at 1573 and 1406 cm(-1) wavenumbers, and X-ray photoelectron spectroscopy (XPS) showed that the binding energy (BE) of some of the nitrogen atoms in the HPANF increased to a greater value due to copper adsorption. The FTIR and XPS results suggest that the adsorption of copper ions to the HPANF is attributed to the imine groups on the surface of the HPANF.     

Synthesis, crystal structure and magnetic properties of a novel manganese(II)-nitronyl nitroxide-azido(μ_(1,1) and μ_(1,3)) one-dimensional complex

A novel one-dimensional manganese(Ⅱ) complex containing nitronyl nitroxide radical [Mn2(IM2-py)2(Ac)2((μ1.1-N3)(μ1,3-N3) . EtOH]n was synthesized and characterized structurally and magnetically. It crystallizes in the monoclinic space group p21/n. Each Mn(Ⅱ) ion is six-coordinated in a distorted octahedral environment. The two N atoms of the nitronyl nitroxide radical and the two O atoms of acetate ligands are in the equatorial plane, whereas the two different azido bridging ligands are in trans axial position. Mn(Ⅱ) ions are linked by nitrogen atom of μ1,1-azido and oxygen atoms of two carboxy groups to form a Mn-Mn unit. Mn-Mn units are linked by azido ligands through u1,3 bridging style to form a one-dimensional chain. The compound is connected by the coordination bonds,π-π interactions and hydrogen bonds as a three-dimensional structure. Magnetic susceptibility data support that there are stronger antiferromagnetic interactions between the radical and Mn(Ⅱ) ion, weak antiferromagnetic inter     

亚硝酸甲酯分子在440nm附近的激光光解

近年来亚硝酸甲酯分子（CHa0NO）的光解动力学研究十分活跃｛‘5］，主要集中在紫外激光的单光子解离的机理，光解过程的矢量相关性质和光解产物的态分布．CH30NO分子的解离能D。（CH30－NO）＝174kJ·mol‘，若单从能量上看，人＜689。的光就能使其解离，但人＞400urn的光解离研究还未见报导．＊H30＊0分子在人＞40onm的强激光场下是充电离还是先解离，是单光子解离还是多光子解离，以及通过哪个电子态解离都不清楚．时间飞行质谱不仅具有质量分辨率高、范围宽，而且响应快，因此适合做光解光电离过程初生态产物的探测．特别是时间飞…     

Direct STM investigation of cinchona alkaloid adsorption on Cu(III)

Scanning tunneling microscopy (STM) combined with cyclic voltammetry has been employed to investigate the adsorption of cinchonine on Cu(111). Similar to cinchonidine, cinchonine forms a long-range ordered adlayer with (4 x 4) symmetry on the substrate. The structural details on molecular adsorption were obtained by high-resolution STM images. On the basis of the previous results and obtained STM images, the quinoline ring is proposed to lie parallel to Cu(111) and serve as an anchoring group. The chiral quinuclidine moiety extends out of the surface to facilitate the interaction with the prochiral reactants.     

Hierarchical and probabilistic quantum state sharing via a non-maximally entangled stateHierarchical and probabilistic quantum state sharing via a non-maximally entangled stateHierarchical and probabilistic quantum state sharing via a non-maximally entangled state

A scheme that probabilistically realizes hierarchical quantum state sharing of an arbitrary unknown qubit state with a four-qubit non-maximally entangled 丨X） state is presented in this paper. In the scheme, the sender Alice distributes a quantum secret with a Bell-state measurement and publishes her measurement outcomes via a classical channel to three agents who are divided into two grades. One agent is in the upper grade, while the other two agents are in the lower grade. Then by introducing an ancillary qubit, the agent of the upper grade only needs the assistance of any one of the other two agents for probabilistically obtaining the secret, while an agent of the lower grade needs the help of both the other two agents by using a controlled-NOT operation and a proper positive operator-valued measurement instead of the usual projective measurement. In other words, the agents of two different grades have different authorities to reconstruct Alice＇s secret in a probabilistic manner. The scheme can also be modified to implement the threshold-controlled teleportation.     

Controlling theoretically total absorption in hybrid-cavity resonator with one graphene monolayer outside cavity

Total absorption is realized theoretically in a graphene-outside-cavity resonator. The structure is composed of the FP-Fano hybrid resonance cavity. Changing the thickness of grating exciting Fano resonance, the absorption-mode number can be tuned effectively. For the focused double-mode absorption, the resonances behave insensitively with the variation of chemical potential of graphene. Varying the geometry of grating can control the coupling extent of two modes. Also, by manipulating the period number of two-side multilayers around graphene, the absorption, shift and number of modes are governed.     

Notable shift of ultraviolet intensity on Sn-doped ZnO nanostructure fabricated by sol–gel method

Sn-doped ZnO (SZO) thin films are deposited by sol–gel dip-coating method with Sn content at 0 at.% and 1–15 at.% with an increment of 2 at.%. The structure and luminescence of the films are investigated. X-ray diffraction results indicate that all the SZO samples show preferential orientation along the (002) direction, and the scanning electron microscope exhibits that the surface morphology of the films change from nanoparticles to nanorods with increasing Sn concentration. X-ray photoelectron spectroscopy reveals that Sn exists as valence of +4 in the matrix. The photoluminescence peaks at 381 and 398 nm are observed in all the samples. The ratio of intensity of peak at 381 nm to that of peak at 398 nm differed markedly. The intensity of peak at 398 nm might be due to the response for the Sn atoms, while the intensity of peak at 381 nm is probably related to the quantum size effect.     

Synthesis of SiO2@SiO2 core-shell microspheres using urea-formaldehyde polymers as the templates for fast separation of small solutes and proteins

The monodisperse superficially porous core-shell silica microspheres (CSSMs) with controllable shell thickness and pore size were synthesized by an improved polymerization-induced colloid aggregation (PICA) approach for fast separation of small solutes and proteins.