FMBen（FM=Fe,Co,Ni;n=1-12）团簇结构和电子性质

采用密度泛函理论中的广义梯度近似对FMBen(FM=Fe,Co,Ni;n=1-12)团簇的几何构型进行优化,并对能量、频率和磁性进行了计算,同时考虑了电子的自旋多重度.结果表明,纯铍团簇的幻数是由电子的壳层模型确定,而FMBen团簇的幻数主要由几何效应来解释;掺杂铁磁性的过渡金属(Fe,Co,Ni)提高了纯团簇的稳定性.二阶能量差分表明FMBen(FM=Fe,Co,Ni)的幻数分别为5,10;5,10;4,10.通过对磁性质的研究发现掺杂不同的过渡金属时,磁矩出现了不同的变化规律.     

Determination of the ground- and excited-state dipole moments of 4’-(hexyloxy)-4-biphenylcarbonitrile and 4-isothiocyanatophenyl 4-pentylbicyclo [2,2,2] octane-1-carboxylate nematic liquid crystals and their mixtures

The dipole moments of the ground and excited states of 4′-(hexyloxy)-4-biphenylcarbonitrile and 4-isothiocyanatophenyl 4-pentylbicyclo [2.2.2] octane-1-carboxylate nematic liquid crystals and their mixtures prepared in chloroform and dichloromethane were studied at room temperature. The dipole moments of the ground states of the all samples were calculated according to the Guggenheim–Smith method. The dipole moments of their excited states were determined with the help of the Lippert equation by measuring the absorption and fluorescence spectra, solvent polarity and refractive index values. It was determined that dipole moments of the excited states were higher than those of the ground states. Moreover, the dipole moments of the ground and excited states of two nematic liquid crystals were also estimated by using molecular mechanic method (Gaussian09 program (DFT/B3LYP 6-31G(dp)). The results obtained are interpreted in detail.     

Electronic,structural and magnetic properties of TbO under pressure: FP-LAPW study

ABSTRACT

Using the framework of the density functional theory, we calculated electronic, magnetic and structural properties of terbium oxide (TbO) in rocksalt (RS), cesium chloride (CsCl) and zincblende (ZB). Full potential linearized augmented plane wave (FP-LAPW) method within the local spin density approximation (LSDA) and generalized gradient (PBE-GGA) approximations are used. Magnetic and non-magnetic calculations are performed and a modified version of Becke and Johnson (mBJ) exchange potential has been used to calculate the band gaps. We found that, although TbO is stable in a ferromagnetic state, it is stable in RS phase at ambient condition. Both LSDA and PBE-GGA calculations revealed that the three structures are metallic. However, using the mBJ calculation, it is clear that RS and CsCl phases of TbO compound are metallic, while ZB phase is found to be an insulator in the spin-up case and a semiconductor in the spin-down case at ambient pressure.     

Assessment model of classroom acoustics criteria for enhancing speech intelligibility and learning quality

In this paper, a new classroom acoustics assessment model (CAAM) based on analytic hierarchy process (AHP) for enhancing speech intelligibility and learning quality is proposed. The model is based on five main criteria that affect the learning process and related to classrooms acoustical properties. These include classroom specifications, noise sources inside and outside the classroom, teaching style, and vocal effort. The priority and weights of these major criteria along with their alternatives are identified using the views of students, staff, education consultants, and expertise by using a developed questionnaire, and the AHP methodology. This model can be considered as a helpful framework enabling universities decision makers to take effective decisions on classroom acoustics treatment issues. It also provides colleges’ higher authorities the suitable guidelines that help for determining necessary requirements that help to raise the quality and efficiency of the educational environment; in order to reach an excellent learning environment; and hence increasing students learning outcomes.     

Complete moment convergence for arrays of rowwise NSD random variables

In this paper, the complete convergence and complete moment convergence for arrays of rowwise negatively superadditive dependent (NSD, in short) random variables are investigated. Some sufficient conditions to prove the complete convergence and the complete moment convergence are presented. The results obtained in the paper generalize and improve some corresponding ones for independent random variables and negatively associated random variables.     

MISO的离散动力系统的最小二乘模型降阶方法

利用最小二乘原理,提出一个基于SVD-Krylov的模型降阶方法,方法兼顾基于SVD模型降阶方法的理论性质和基于Krylov模型降阶方法的有效计算,使得到的降阶系统既能匹配原系统的前r阶模,又能够保持系统的稳定性.利用对称矩阵特征值的极小极大原理,给出了保持系统稳定性的一个新的证明方法,与已有的方法相比,提出的理论证明方法更为简洁.对于离散系统,方法除了能匹配原模型的前r个Markov参数,还可将其推广到任意点处模匹配.数值例子也证明了方法的有效性.     

Optical and dielectric properties of an isothiocyanato liquid crystal compound and comparison of its behavior with that of a homologous member

The properties of an isothiocyanato liquid crystal compound (code name S1) has been studied with a view to compare its behavior with that of another member of its homologous series (code name S5). Optical properties, such as refractive index, polarisability, and their anisotropies, have been evaluated with varying temperature and the orientational order experimentally determined from the study of polarisability anisotropy and compared with theoretically computed values. Dielectric studies have been conducted to determine not only the dielectric anisotropy but also the effective molecular dipole moment and its temperature dependence. The temperature variation of the angle of inclination (β) of molecular dipole moment with the director direction has also been determined and compared with that of S5. In order to determine the nature of molecular association in the mesophase, the molecular correlation factor (g) has been estimated from the measurements of dipole moments of compound in solution and compared with the values obtained for S5.     

Mn助剂对K-Co-Mo催化剂结构及CO加氢合成低碳醇性能的影响

通过溶胶-凝胶法合成了一系列Mn掺杂K-Co-Mo催化剂,并利用X射线衍射、N₂吸脱附、NH₃程序升温脱附、原位漫反射红外光谱以及X射线吸收谱等技术对催化剂的结构进行了表征.活性测试结果显示Mn掺杂催化剂比未掺杂催化剂表现更高的合成低碳醇的催化活性,尤其是C₂₊醇的选择性得到了明显的提高.醇产物分布偏离了ASF分布规律,甲醇的含量显著减少,乙醇成为主要醇产物.表征结果表明Mn助剂的加入增强了Co和Mo之间的相互作用,促进了醇生成活性中心Co-Mo-O物种的生成.显著减少了催化剂强酸性位的数量,促进了弱酸性位的产生,有利于醇产物的生成.助剂的加入有利于催化剂对CO的线性和桥式吸附,促进了醇产物的生成和碳链的增长,提高了催化剂对C₂₊醇的选择性.     

基于环磁美特材料的无线传能系统

传统的四线圈磁共振耦合无线传能系统已在移动电子设备、电动汽车无线充电中得以应用,然而,其传能效率仍然因其磁场空间分布的发散性而难以提高.为了克服上述缺点,我们提出了一种基于环磁美特材料、磁场更为局域的高效无线传能系统.该系统将四线圈系统中的一对磁谐振耦合线圈替换为具有环磁谐振特性的四个非对称开口谐振环.该环磁模式具有高Q值、低金属损耗以及辐射抑制的特性.实验结果表明,相对于四线圈系统,该系统的磁场更为集中,能量传输效率更高.