Novel halogenated cyclopentasilylene-2,4-dienes via DFT

In view of immense importance of silylenes and the fact that their properties undergo significant changes on substitution with halogens, here, we have used B3LYP/6-311++G** level of theory to access the effects of 1–4 halogens (X = F, Cl, Br, and I) on four unprecedented sets of cyclopentasilylene-2,4-dienes; with the following formulas: SiC₄H₃X ( 1 _X ), SiC₄H₂X₂ ( 2 _X ), SiC₄HX₃ ( 3 _X ), and SiC₄X₄ ( 4 _X ). In going down from F to I, the singlet (s)-triplet (t) energy gap (ΔE_s-t, a possible indication of stability), and band gap (ΔE_H-L) decrease while nucleophilicity (N), chemical potential (μ), and proton affinity (PA) increase. The overall order of N, μ, and PA for each X is 2 _X > 1 _X > 3 _X > 4 _X . Precedence of 2 _X over 1 _X is attributed to the symmetric cross conjugation in the former. The highest and lowest N are shown by 2 _I and 4 _F . The trend of divalent angle () for each X is 4 _X > 1 _X > 3 _X > 2 _X . The results show that in going from electron withdrawing groups (EWGs) to electron donating groups (EDGs), the ΔE_s-t and ΔE_H-L decrease while N, μ, and PA increase. Also, rather high N of our scrutinized silylenes may suggest new promising ligands in organometallic chemistry.     

FEM study of palladium and molybdenum clusters on an alumina covered field emitter

Palladium and molybdenum polycrystalline layers (clusters) have been deposited in a stainless steel UHV system onto a layer of alumina (Al₂O₃). This layer has been prepared by high temperature oxidation of an aluminium layer. The interaction of this system with nitrogen has been investigated at room temperature by an FEM technique. Under these conditions nitrogen spillover from molybdenum to palladium has been observed.     

玻璃陶瓷材料中Tm3+离子红外到蓝色上转换发光

系统研究了PbF2+GeO2+WO3ⅩⅣTmF3玻璃陶瓷材料中,在近红外光(1.06μm)激发下,Tm3+离子的发光特性.实验中观测到Tm3+离子的两组峰值位置分别在20920cm-1和22173cm-1的蓝色上转换发光,并证实这两组上转换发光分别与吸收三个和四个光子有关,同时建立了上转换发光的模型.为了选择最佳掺杂浓度,详细地测量了Tm3+离子峰值为20920cm-1的蓝色上转换发光强度与TmF3浓度的关系.     

Local and Parallel Finite Element Algorithms for Eigenvalue Problems

Abstract Some new local and parallel finite element algorithms are proposed and analyzed in this paper foreigenvalue problems.With these algorithms, the solution of an eigenvalue problem on a fine grid is reduced tothe solution of an eigenvalue problem on a relatively coarse grid together with solutions of some linear algebraicsystems on fine grid by using some local and parallel procedure.A theoretical tool for analyzing these algorithmsis some local error estimate that is also obtained in this paper for finite element approximations of eigenvectorson general shape-regular grids.     

Recursive partition and amalgamation with the exponential family: Theory and applications

The theory of tree-growing (RECPAM approach) is developed for outcome variables which are distributed as the canonical exponential family. The general RECPAM approach (consisting of three steps: recursive partition, pruning and amalgamation), is reviewed. This is seen as constructing a partition with maximal information content about a parameter to be predicted, followed by simplification by the elimination of ‘negligible’ information. The measure of information is defined for an exponential family outcome as a deviance difference, and appropriate modifications of pruning and amalgamation rules are discussed. It is further shown how the proposed approach makes it possible to develop tree-growing for situations usually treated by generalized linear models (GLIM). In particular, Poisson and logistic regression can be tree-structured. Moreover, censored survival data can be treated, as in GLIM, by observing a formal equivalence of the likelihood under random censoring and an appropriate Poisson model. Three examples are given of application to Poisson, binary and censored survival data.     

关于(?)-拟微分核的连续性

Supposa that f(x) is a quasidifferentiable function, defined on S(?)R~n where S is an open set, with a -equivalent bounded quasidifferential subfam ily. Lenma I     

一类多维指数分布的参数估计

考虑生存函数为(F)(x1,x2,…,xn)=P{X1＞x1,…,Xn＞xn}=exp{-[n∑i=1(xi/θi)1/δ]δ}(0＜xi＜∞,0＜δ≤ 1,0＜θi＜∞,i=(1,n))的一类多维指数分布,给出了它的密度函数的表示式,并讨论了它的性质.提出了相关参数δ的估计(^δ),证明了(^δ)有相合性和渐近正态性,得到了(^δ)的渐近方差σ2δ.最后还给出了若干随机模拟的结果.     

说说我们的家园——地球的命运

国人大概都知道杞人忧天的故事．相传战国时列御寇所撰《列子》一书中的《天瑞》篇载有“杞国有人，忧天地崩坠，身亡所寄，废寝食者”；唐朝大诗人李白《梁甫吟》一诗中也提到这件事：“白日不照吾精诚，杞国无事忧天倾”；清李汝珍所著《镜花缘》第二十七回也有言：“杞人忧天，伯虑愁眠”．说的都是古时候杞国有个人，老爱瞎操心，明明不用担忧的事情，他也是不放心，特别是害怕天会塌下来，弄得自己无处安身．