5,15-二（二茂铁基）-卟啉酞菁钇的结构和振动光谱的密度泛函理论研究

本文选用混杂的B3LYP密度泛函理论方法,在Lanl2dz水平上,对5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的结构进行了优化,结果表明,5,15-二（二茂铁基）-卟啉酞菁钇呈现出三明治型构型,卟啉环与酞菁环呈穹型围绕在金属钇原子周围。对分子内主要的键长与键角进行了理论计算,通过频率计算,得到了5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的红外光谱图,与实验所得的红外光谱图进行比对,将理论计算和实验所得的光谱主要振动峰进行了线性回归拟合,相关系数为0.992,标准偏差为16.96。理论计算与实验所获得的红外光谱图基本一致,说明本文所选用的DFT理论计算方法是可行的。通过GaussView软件对5,15-二（二茂铁基）-卟啉酞菁钇的红外谱带简正振动模式进行了指认。此外,分析讨论了5,15-二（二茂铁基）-卟啉酞菁钇[Por(Fc)2]Y(Pc)的分子静电势,确定了极大值与极小值的位置。对于研究5,15-二（二茂铁基）-卟啉酞菁钇分子的性质,提供了相应的理论基础。     

锯齿型与扶手椅型碳化硅纳米管光电性质第一性原理研究

本文基于密度泛函理论计算分析了手性参数为(17,0)、(20,0)、(26,0) (10,10)、(12,12)、(15,15)的碳化硅纳米管的能带图,态密度及主要光学性质。结果表明：锯齿型与扶手椅型碳化硅纳米管均具有明显的半导体性质;在相近直径下,扶手椅型碳化硅纳米管带隙宽度要大于锯齿型碳化硅纳米管的带隙宽度;碳化硅纳米管的光吸收峰在100nm~200nm之间,可用于制作紫外线探测器件。     

金属和非金属原子间协同效应调控气体小分子的吸附特性研究

采用基于密度泛函理论方法系统地研究了单个NO和CO小分子在非金属(B和N)与金属Ni原子共掺杂石墨烯(Bx-Ny-gra-Ni,x+y=0,1,2,3)表面的吸附特性,分析了吸附气体小分子的几何结构,吸附能,电荷转移量以及引起体系磁性变化等情况.研究结果表明：NO和CO倾向于吸附在Ni原子的顶位,B和N掺杂原子的数量和比例能够有效地调制小分子的吸附强度;与吸附的CO分子相比,Bx-Ny-gra-Ni表面吸附的NO分子能获得较多的电荷,进而表现出高的稳定性.此外,利用吸附的气体小分子与衬底间相互作用强度和灵敏性的差异、以及引起反应衬底的磁性变化将为设计石墨烯基气敏、催化和电子器件提供重要参考.     

A Constant Bound for Geometric Permutations of Disjoint Unit Balls

   Abstract. We prove that a set of n disjoint unit balls in R ^d admits at most four distinct geometric permutations, or line transversals, thus settling a long-standing conjecture in combinatorial geometry. The constant bound significantly improves upon the Θ (n ^d-1 ) bound for disjoint balls of unrestricted radii.     

r－不可分矩阵的本原指数（Ⅱ）

本文给出了 n阶 r-不可分矩阵的本原指数的上界 ,即任 n阶 r—不可分矩阵 A的本原指数 (A)≤n+(r- ) 2r (1≤ r相似文献   

An optimal replenishment policy for items with inventory-level-dependent demand and fixed lifetime under the LIFO policy

In a recent paper, Hwang and Hahn considered inventory replenishment problems for an item with an inventory-level-dependent demand rate and a fixed lifetime. They developed an EQQ model under the situation of considering the first-in–first-out (FIFO) issuing policy. First, this paper reconsiders Hwang and Hann's problem by employing the last-in–first-out (LIFO) issuing policy, which is more practical in the retail industry. An inventory model is developed. Secondly, the concavity of the objective function is proved. Thirdly, this paper presents conditions where the present model has a unique optimal solution and a method for finding the global optimal solution. A simple solution procedure and sensitivity analyses of parameters are also provided.     

Curvature Conditions for Immersions of Submanifolds and Applications

Some curvature conditions about the geodesics emanating from a submanifold are obtained. These conditions are used to to study the topological and geometric properties of the ambient spaces which admit some minimal submanifolds.     

REGULARITY OF WEAK SOLUTION TO P-LAPLACIAN WITH MEASURABLE COEFFICIENT

Holder continuity and C1-regularity for the weak solution in W1,p to P-Laplacianwith measurable coefficient were obtained.     

Elementary aspects ofB p,q s (Kn) andF p,q s (Kn) spaces

In the first part of this paper, we discuss some properties of S^Ω(K_n), L _P ^Ω (K_n) and L _P ^Ω (K_n;l_q) spaces, give the Plancherel-Polya-Nikol’skij type inequalities and some multiplier theorems. In the second part of this paper, using the results of Part I we prove some preliminary results for the spaces B _p,q ^s (K_n) and F _p,q ^s (K_n).     

The intersection local time of the Westwater process

Summary In this paper, self-intersection properties of the Westwater process are investigated. As a result, we obtain that the Westwater process has an intersection local time (x, [0,s] × [t, 1]) which is Hölder continuous with respect tox, s, t)R ³×[0,1/2]×[1/2,1], and the Hausdorff dimension of the double time set is 1/2, as for Brownian motion inR ³.This work is supported in part by the Fundation of National Natural Science of China