A theoretical analysis of the TiO2/Sn doped (1 1 0) surface properties

We have used the periodic quantum-mechanical method with density functional theory at the B3LYP level in order to study TiO₂/Sn doped (1 1 0) surfaces and have investigated the structural, electronic and energy band properties of these oxides. Our calculated relaxation directions for TiO₂ is the experimental one and is also in agreement with other theoretical results. We also observe for the doped systems relaxation of lattice positions of the atoms. Modification of Sn, O and Ti charges depend on the planes and positions of the substituted atoms. Doping can modify the Fermi levels, energy gaps as well as the localization and composition of both valence and conduction band main components. Doping can also modify the chemical, electronic and optical properties of these oxides surfaces increasing their suitability for use as gas sensors and optoelectronic devices.     

高考预效度的混合估计

用传统的预测效度估计法估计高考预测效度，其估计值往往偏低。为此，本文应用回归分析中混合估计理论提出了高考预测效度的混合估计。这种估计是预测效度的无偏估计，并解决了预测效度估计值偏低的问题。     

Mixed methods on quadrilaterals and hexahedra

We describe a new family of discrete spaces suitable for use with mixed methods on certain quadrilateral and hexahedral meshes. The new spaces are natural in the sense of differential geometry, so all the usual mixed method theory, including the hybrid formulation, carries over to these new elements with proofs unchanged. Because transforming general quadrilaterals into squares introduces nonlinearity and because mixed methods involve the divergence operator, the new spaces are more complicated than either the corresponding Raviart-Thomas spaces for rectangles or corresponding finite element spaces for quadrilaterals. The new spaces are also limited to meshes obtained from a rectangular mesh through the application of a single global bilinear transformation. Despite this limitation, the new elements may be useful in certain topologically regular problems, where initially rectangular grids are deformed to match features of the physical region. They also illustrate the difficulties introduced into the theory of mixed methods by nonlinear transformations.     

一类混合单调算子的不动点定理及其应用

本文对一类重要的混合单调算子证明了不动点的存在、唯一与逼近定理，并应用于研究动态规划中泛函方程的正解问题．     

苯对N,N-二甲基甲酰胺化合物~1H NMR的影响研究

本文研究了N,N-二甲基甲酰胺(DMF)在四氯化碳和苯混合溶剂中的~1H NMR。观察到N,N-二甲基甲酰胺(DMF)分子中两个甲基和混合溶剂中苯的共振吸收峰的化学位移随苯的摩尔分数增加而逐渐移向高场,而且两个甲基共振吸收峰向高场移动的程度不同,α甲基较β甲基为甚。DMF分子中两个甲基和混合溶剂中苯的化学位移可以用线性方程表示(δ=A+Bx),这里x是混合溶剂中苯的摩尔分数。相关系数R接近于-1。     

Construction of self-assembled monolayer terminated with N-heterocyclic carbene-rhodium(I) complex moiety

Functionalization of self-assembled monolayer (SAM) of alkanethiolate with metal containing unit is one of the versatile methods to obtain functional surfaces such as heterogeneous catalysts. However, organic molecules that strongly bind to transition metals at SAM terminal are limited. Recently N-heterocyclic carbenes (NHCs) such as cyclic diaminocarbenes have emerged as strongly σ-donating ligands forming a robust bond with broad spectrum of transition metals. In the present study, for the purpose of establishment of a new robust basement for heterogeneous metal catalysts, a SAM of the alkanethiolate terminated with NHC-rhodium(I) complex moiety was prepared by utilizing a newly designed disulfide molecule bearing NHC-metal complex terminals. X-ray photoelectron spectroscopy (XPS) analysis and angle resolved XPS measurement revealed successful formation of the Rh-complex-terminated SAM on a gold substrate. Infrared reflection absorption spectroscopy (IRRAS) analysis suggested that the linker methylene chains connecting the rhodium complex moiety and the gold surface are in a loosely packed structure. This unique chemical species, NHC, would be a promising candidate as a basement for the construction of functional surface.     

Fourier Analysis of Semistable Distributions

We consider the generalized convolution powers G _α ^*u (x) of an arbitrary semistable distribution function G _α (x) of exponent α∈(0,2), and prove that for all j, k∈{0,1,2,…} and u>0 the derivatives G _α ^(k,j)(x;u)=∂ ^k+j G _α ^*u (x)/∂ x ^k ∂ u ^j , x∈ℝ, are of bounded variation on the whole real line ℝ. The proof, along with an integral recursion in j, is new even in the special case of stable laws, and the result provides a framework for possible asymptotic expansions in merge theorems from the domain of geometric partial attraction of semistable laws. An erratum to this article can be found at     

Stabilization of valence fluctuations in the cerium solid by the time-dependent collision approach

The collision-generated hybridization which has been found responsible for the on-site mixing of the atomic-likef-state and the band-liked states in mixed valence solids has been studied for the cerium solid. A practical expression which depends on the lattice constant and temperature has been obtained for the collision-generated hybridization. Numerical calculations show that the valence varies continuously with lattice constant and that temperature makes the transition smoother. The collision-generated hybridization is found to be of significant strength in the intermediate valence regime; but over a wide range of the valence near 3.5 it varies rather slowly without preferring a particular valence. Factors which can assist the collision-generated hybridization in stabilizing the mixed valence phase at a particular lattice constant are discussed.     

COMPLETE EXTREMAL SURFACES OF MIXED TYPE IN 3-DIMENSIONAL MINKOWSKI SPACE

ＣＯＭＰＬＥＴＥＥＸＴＲＥＭＡＬＳＵＲＦＡＣＥＳＯＦＭＩＸＥＤＴＹＰＥＩＮ３－ＤＩＭＥＮＳＩＯＮＡＬＭＩＮＫＯＷＳＫＩＳＰＡＣＥ￥ＧＵＣＨＡＯＨＡＯ（ＩｎｓｔｉｔｕｔｅｏｆＭａｔｈｅｍａｔｉｃｓ，ＦｕｄａｎＵｎｉｖｅｒｓｉｔｙ，Ｓｈａｎｇｈａｉ２００...     

混合范数空间中函数的Taylor系数

本文研究了混合范数空间Ｈ（ｐ，ｑ，ａ）中解析函数ｆ的Ｔａｙｌｏｒ系数，对０＜ｐ≤２，０＜ｑ＜∞，ａ＞０和２≤ｐ＜∞，０＜ｑ＜∞，ａ＞０两种情形，分别给出了ｆ属于Ｈ（ｐ，ｑ，ａ）的必要条件和充分条件。用上述结果我们还得到了几个关于混合范数空间的乘子定理，这些结果也推广了Ｈａｒｄｙ和Ｌｉｔｔｌｅｗｏｏｄ关于Ｈ＾ｐ空间的相应结论。