Ultra-incompressible Ternary Diborides Re_（0.5）Ir_（0.5）B_2,Re_（0.5）Tc_（0.5）B_2,Os_（0.5）W_（0.5）B_2 and Os_（0.5）Ru_（0.5）B_2：Density Functional Calculation

In this paper, density functional computations have been applied to the structural, elastic and electronic properties of ternary transition metal diborides Re0.5Ir0.5B2, Re0.5Tc0.5B2, Os0.5W0.5B2 and Os0.5Ru0.5B2 in hexagonal (P63/mmc) and orthorhombic (Pmmn) structures with both local density approximation and generalized gradient approximation. LDA gives smaller lattice parameters and larger elastic moduli than GGA. Both results show that the hexagonal ones are more stable than orthorhombic ones except Os0.5Ru0.5B2. Moreover, the hexagonal structure has superior elastic property than orthorhombic one. Generally speaking, the calculated elastic moduli of Re0.5Ir0.5B2 and Os0.5Ru0.5B2 are smaller than those values of Re0.5Tc0.5B2 and Os0.5W0.5B2 within the same structure because of the filling of antibonding states. The relativistic effects result in weaker bonds of Tc-B (Ru-B) than those of Re-B (Os-B). All the diborides are ultra-incompressible. Re0.5Tc0.5B2 has the largest shear modulus and it is a promising superhard diboride like Os0.5W0.5B2. The elastic properties are in high correlation with the bond strength. The shear moduli are more sensitive than the bulk moduli to the bond strength.     

Spin crossover in tetranuclear cyanide-bridged iron(II) square complexes: a theoretical study

Spin crossover in a series of six cyanide-bridged iron(II) tetranuclear square complexes was analyzed using density functional theory (DFT) methods. As the spin crossover between the low-spin (LS) and high-spin (HS) states can occur only for two of four iron ions, we characterized energetically and structurally the [LS-LS], [HS-LS], and [HS-HS] spin-state isomers. For all studied complexes, the energy of the mixed [HS-LS] spin state does not deviate essentially from the halfway point between the energies of homogeneous spin states, thereby satisfying the conditions for an one-step transition between the [LS-LS] and [HS-HS]. This fact reflects the weak elastic coupling between the environments of transiting centers. The two-step spin transition observed in one complex can appear only due to the crystal packing effects. We also evaluated the strength of exchange coupling between the paramagnetic ions in the [HS-HS] state.     

158 A Ge V p-Pb Pb-Pb碰撞中的单奇异和多奇异粒子产生

用描写相对论性核 核碰撞的LUCIAE模型及相应的MonteCarlo事例产生器分析了WA97最近发表的 1 5 8AGeVp Pb和Pb Pb碰撞中单奇异粒子 (Λ ,Λ)和多奇异粒子 (Ξ-,Ξ-,Ω-,Ω-)的多重数和横质量分布 .由于LUCIAE模型包含了弦碎裂微观过程中奇异夸克压低因子随碰撞体系的能量、中心度和质量的增大而增大 ,以及由它导致的相对论性核 核碰撞宏观过程中奇异粒子产额随上述三因素之增而增的物理机制 ;LUCIAE模型计算结果能较好描写WA97实验所揭示的相对论性核 核碰撞中奇异粒子产额随中心度之增而增和奇异粒子增强随奇异夸克数之增而增的实验事实 ,以及单奇异和多奇异粒子的横质量分布 .     

Ω Production and Corresponding Ratio of Antiparticle to Particle in Relativistic Nucleus-Nucleus

We use the event generator LUClAE to analyze the WA85 data of ratio of Ω^- to Ω^- in reaction (200A GeV/c)S + W. The result indicates that the reproduction of WA85 data might be achieved in hadronic rescattering regime of LUCIAE and might need not to rely on the formation of QGP.     

TDDFT Study on the Electronic Excitations and First Hyperpolarizabilities of Mixed-metal Carbonyl Clusters W2Ir2（μ-L）（CO）8（η^5-C5H4Me）2（L = dppe/dppf）

Mixed-metal carbonyl clusters of W2Ir2（CO）10（η^5-C5H4Me）2 1 and W2Ir2（μ-L）（CO）8（η^5-C5H4Me）2 （L = dppe 2, dppf 3） have been studied by TDDFT method focusing on their electronic and nonlinear optical properties. These three clusters exhibit the first static hyperpolarizabilities of medium magnitude （βtot-10×10^-30 esu）. The origin of β is discussed by the new proposed orbital-pair decomposition scheme by Barandes et al. The result suggests that the β values of the two clusters are mainly originated from d-d electron transition within the metal skeleton, and d-p （π＊） electron transition from metals to carbonyls and phenyl. The additional coordination by the electron donor group, ferrocene, makes cluster 3 own much larger β values, and the relatively longer range charge transfer from d orbitals of ferrocene to d orbirals of Ir and W is responsible for the enhanced β values.     

Polyoxometalate grafting onto silica: stability diagrams of H3PMo12O40 on {001}, {101}, and {111} β-cristobalite surfaces analyzed by DFT

The process of grafting H(3)PMo(12)O(40) onto silica surfaces is studied using periodic density functional theory methods. For surfaces with a high hydroxyl coverage, the hydroxyl groups are consumed by the polyoxometalate protons, resulting in water formation and the creation of a covalent bond between the polyoxometalate and the surface, and mostly no remaining acidic proton on the polyoxometalate. When the surfaces are partially dehydroxylated and more hydrophobic, after temperature pretreatment, less covalent and hydrogen bonds are formed and the polyoxometalate tends to retain surface hydroxyl groups, while at least one acidic proton remains. Hence the hydroxylation of the surface has a great impact on the chemical properties of the grafted polyoxometalate. In return, the polyoxometalate species affects the compared stability of the partially hydroxylated silica surfaces in comparison with the bare silica case.     

Activation of the Surface of Polymetallic Carriers by the Formation of Intermediate Intermetallic Phases

A method for the conversion of a surface layer of monolithic polymetallic carriers into highly active catalytic phases with a high specific surface area, which contain nanosized formations, was developed. An intermetallide layer was formed in the course of the high-temperature aluminum coating of the carrier surface; this layer was transformed into an active form by leaching and stabilization. A method was proposed for the enrichment of the aluminized layer in alloy additives. The microstructure of the intermetallide layer and the distribution of elements in it were studied with the use of chrome-nickel stainless steel gauze as an example. The physicochemical characteristics of the active phase were examined using a BET method, scanning electron microscopy, and X-ray diffraction analysis. The catalytic properties of the samples were studied in the processes of the deep oxidation of CO and propane and the hydrogenation of CO₂.     

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores and New Applications of BLA in Determining Molecular First Hyperpolarizabilities

We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures. The calculated results show that the parameter BLA can be considered as an indicator to evaluate the molecular first hyper- polarizability. Along the direction of molecular ground-state dipole moments, the evolutions of BLA can be classified into three categories： the first is a non-monotonic line, which represents most chromophores; the second is monotonic increasing; and the third, contrarily, is monotonic decreasing. On the whole, the first hyperpolarizabilities of these studied chromophores are the monotonic functions of BLA along the direction of dipole moments. Therefore, the first hyperpolarizability of these 1D chromophores can be preliminarily evaluated in terms of the development of BLA without a rigorous computation. In other words, one can roughly estimate the relative magnitude of the first hyperpolarizability according to the optimized geometry.     

Net Charge Fluctuation and String Fragmentation

We present the simulation results of the net charge fluctuation in Au Au collisions at /Snn=130 GeV froma dynamic model, JPCIAE, and its revisions. The simulations are done for the quark-gluon matter, the directly producedpions, the pion matter, and the hadron matter. The simulated net charge fluctuation of the quark-gluon matter is closeto the thermal model prediction for the quark-gluon gas. However, the discrepancy exists comparing the simulated netcharge fluctuation for directly produced pions and the pion matter with the thermal model prediction for pion gas andthe resonance pion gas, respectively. The net charge fluctuation of hadron matter from default JPCIAE simulations isnearly 3.5 times larger than quark-gluon matter. A discussion is given for the net charge fluctuation as an evidence ofQGP phase transition.