CO在尖晶石结构CuCr2O4(111)表面上的吸附理论研究

采用密度泛函理论，研究了CO在具有尖晶石结构的过渡金属氧化物CuCr2O4(100)表面上的吸附. 几何构型优化结果表明，CO倾向于以碳端吸附在Cu原子上，吸附能达到133.2 kJ/mol. 吸附在五配位的Cr原子上也比较稳定，吸附能为57.5 kJ/mol. 吸附后，C-O键伸长，振动频率出现红移，表明分子被活化. 同时分析了吸附前后态密度的变化，探讨了CO与底物的成键机理.     

转动分辨的H2+ (X2Σ+g , v+=0-18)真空紫外脉冲场电离光电子谱

测量了氢气离子转动分辨的真空紫外脉冲场电离光电子谱．涵盖了15.30?18.09 eV能量范围内的H2+(X2§+g , v+=0?18,N+=0?5)?H2(X1§+g , v00=0, J00=0?4)的电离跃迁． 通过基于Buckingham-Orr-Sichel(BOS)模型的光谱拟合和对氢气离子振动带H2+(X2§+g ,v+=0?18)的转动光谱的分析, 发现实验上只观察到对应于￠N=N+-J00=0,§2的转动跃迁． 振动量子数v+ 越高，￠N=0的转动跃迁越占主导地位， 而转动谱线强度受邻     

A Modified Glass Formation Criterion for Various Glass Forming Liquids with Higher Reliability

A modified indicator of the glass forming ability （GFA） from the previous 7 = Tx/（Tl ＋ Tg） for various glass forming liquids is proposed based on a conceptual approach which combines more acceptable physical metallurgy views in terms of the time-temperature-transformation diagrams. It is found that the glass forming ability for glass forming liquids is closely associated mainly with two factors, i.e. （2Tx - Tg） and Tl （wherein Tx is the onset crystallization temperature, Tg the glass transition temperature, and Tl the liquidus temperature）, and could be predicated by a unified parameter γm defined as （2Tx - Tg）/Tl. This approach is confirmed and validated by experimental data in various glass forming systems including oxide glasses, cryoprotectants and metallic glasses, which all shows a higher reliability when their glass forming ability is predicted by the modified parameter.     

Magnetic Behaviour of Tb/Si Nanoscale Multilayers with Small Thickness of Rare Earth Layers

We report the magnetic properties of Tb/Si multilayers obtained by rf-sputtering at the Tb layer thickness LTb = 3 nm. Analysis of the magnetization processes indicates more complex behaviour than canonical spinglass transition. It is more probable that these multilayers contain both Tb superparamagnetic particles and Tb-Si spin-glass alloys.     

Evaluation of Influence of Multiple Scattering Effect in Light-Scattering-Based Applications

The extinction cross sections of a system containing two particles are calculated by the T-matrix method, and the results are compared with those of two single particles with single-scattering approximation. The necessity of the correction of the refractive indices of water and polystyrene for different incident wavelengths is particularly addressed in the calculation. By this means, the volume fractions allowed for certain accuracy requirements of single-scattering approximation in the light scattering experiment can be evaluated. The volume fractions calculated with corrected refractive indices are compared with those obtained with fixed refractive indices which have been rather commonly used, showing that fixed refractive indices may cause significant error in evaluating multiple scattering effect. The results also give a simple criterion for selecting the incident wavelength and particle size to avoid the ＇blind zone＇ in the turbidity measurement, where the turbidity change is insensitive to aggregation of two particles.     

Five-Dimensional Cosmological Model with Variable G and A

Einstein＇s field equations with C and A both varying with time are considered in the presence of a perfect fluid for five-dimensional cosmological model in a way which conserves the energy momentum tensor of the matter content. Several sets of explicit solutions in the five-dimensional Kaluza-Klein type cosmological models with variable G and A are obtained. The diminishment of extra dimension with the evolution of the universe for the five-dimensional model is exhibited. The physical properties of the models are examined.     

Measurement of Gamma-Rays from 11ΛB and 12ΛC

From the ^12 C（π^＋,K^＋）^12 AC reaction the γ -rays of 261.6±0.24 ke V（7/2^＋ →5/2^＋）and 1481.7±0.7 ke V（1/2^＋ →5/2^＋） of ^11 A B,and 2667.3±2.8 keV（1^- 2 → 2^- 1）of ^12 A C hypernuclei have been identified using a large germanium detector array Hyperball2 at K6 beam line of KEK. The observed energies of the transitions 1481.7keV and 261.6 keV are significantly different from the values predicted by the shell model using the △ and SN parameters determined from the ^7 △ Li data.     

Switching and Self-trapping Dynamics of Dark Solitons in a Two-Component Bose-Einstein Condensate

Two coupled dark solitons are considered in a two-component Bose-Einstein condensate, and their dynamics are investigated by the variational approach based the renormalized integrals of motion. The stationary states as physical solutions to the describing equations are obtained, and the dynamic mechanism is demonstrated by performing a coordinate of a classical particle moving in an effective potential field. The switching and selftrapping dynamics of the coupled dark vector solitons are discussed by the evolution of the atom population transferring ratio.     

Strongly Correlated Effect in TiS2

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.     

Interaction of Point Defects with Twin Boundaries in Copper

The interaction between small vacancy clusters and twin boundaries in copper is studied by using many-body potential developed by Ackland et aL for fcc metals. The interaction energies of single-, di- and tri-vacancy clusters with （111） and （112） twin boundaries are computed using well established simulation techniques. For （111） twins the vacancy clusters are highly repelled when they are on the adjacent planes, and are attracted when they are away from the boundary. In the case of （112） twins, vacancy clusters are more attracted to the boundary when they are near the boundary as compared to away from it. Vacancy clusters on both the sides of the boundary are also investigated, and it is observed that the clusters energetically prefer to lie on the off-mirror sites as compared to the mirror position across the twin.