Surfactant Effects of Au on Polar ZnO Surfaces

The electronic properties of one monolayer of Au atoms on polar ZnO surfaces are examined by first-principles slab calculations. It is found that an Au ad-layer on top of the surface is energetically more favourable than other gold diffused cases, and Au capping layer on the ZnO polar surfaces may modify the growing properties of ZnO nanostructures by enhancing the binding energy.     

BP神经网络算法在单井流动单元识别中的应用

流动单元的准确划分不仅是建立精细地质、搞清剩余油分布的必要条件,而且关系到后期挖潜剩余油措施的选择.本文应用BP神经网络算法,以取芯井参数聚类分析结果为学习样本,对非取芯井进行流动单元划分,实例表明与常规的判别分析方法相比,在划分结果上基本一致,但是BP神经网络算法具有更准确的样本学习能力,不存在回判错误的可能,为单井流动单元划分提出了新的思路.     

微波促进下拓扑选择性合成拱形分子夹受体--亚甲基桥连的甘脲二聚体

在主客体化学研究中,人工合成受体是人们认识分子行为,了解生命过程,模拟生物体中自进化、自组织、自识别、自组装等功能现象的重要媒介.特定结合位点的设置与特殊拓扑结构的选择性合成则是制备合成受体的瓶颈,也制约着主客体化学的发展.此外,对于具有潜在应用价值的合成受体,建立简捷快速的合成方法同样是极有意义的研究内容.甘脲作为具有特殊成键矢量信息的分子板块,在人工合成受体的构造中呈现出显著优势.基于甘脲的受体分子主要有Nolte的分子夹[1]、Rebek的分子胶囊[2]及Mock和Kim的葫芦脲[3]等三大类.在此基础上,Isaacs小组[4]最近成功设计合成了一种新型的拱形分子夹受体--亚甲基桥连的甘脲二聚体(化合物3),由于具有良好的疏水腔和疏水效应,其应用正受到广泛的重视.目前,合成此类分子夹受体,采用有机酸催化回流,反应时间较长(一般在20 h～1周),并生成两种拓扑结构的混合产物:C型和S型(Scheme 1).我们通过微波技术助催化合成了这种受体,得到了良好的结果.在相同的条件下,不仅大幅度缩短了反应时间(仅5血n),而且具有高度的拓扑选择性,主要生成产物3C,并保持与文献[4]接近的转化率.     

关于S-Lindelof 空间及其子空间

本文是在半开集理论中提出了S-Lindelf空间的概念.指出S-Lindelf空间是S-紧空间的一种推广,并对该空间及其子空间所具有的性质进行了一些有益的讨论.     

5-苯甲酰基-2,4-二羟基苯甲醛的合成、晶体结构及紫外吸收性能研究

以2,4-二羟基二苯甲酮为原料,经过醚化、Vilsmeier-Haack反应和脱甲基化三步反应制备5-苯甲酰基-2,4-二羟基苯甲醛,反应总收率达到74.1%。通过~1H NMR、~(13)C NMR、IR、MS和X-ray单晶衍射对目标产物进行结构表征,晶体结构显示两个苯环并不共平面,分子内和分子间的氢键连接分子形成三维网状结构。考查该化合物的紫外吸收性能,在293 nm和324 nm有很好的紫外吸收,兼具长波紫外线UVA和中波紫外线UVB的吸收性能。     

裂纹或气泡对熔石英损伤修复坑场调制的近场模拟

建立了含有裂纹或气泡的高斯型修复坑的3维模型, 用3维时域有限差分方法研究了熔石英后表面该类缺陷对355 nm入射激光的近场调制. 研究表明, 裂纹的调制明显大于气泡或者高斯坑本身, 因此为了抑制修复元件的初始损伤, 应尽量避免任何未修复的裂纹存在, 尤其是与入射光呈夹角约25°的裂纹, 同时应避免尺寸大于5 λ 的气泡存在. 当裂纹或气泡位于近表面层3 λ 以内且靠近修复坑环边缘时, 对场的调制最明显. 随着侧移的增加, 近表面区缺陷诱导场叠加, 强点总数涨落较大且易形成极大峰值, 特别是含有裂纹的情形; 远表面区强点总数逐渐增大并趋于稳定. 随着嵌深的增加, 强点的数目大体呈减弱趋势, 当嵌深大于3 λ 时, 逐渐趋于平缓振荡. 如果裂纹或气泡位于坑点正下方几个波长内, 激光辐照下其效果相当于延长了高斯坑的深度.     

Ashkin-Teller量子链的玻色化形式及其新的临界点

运用连续极限和玻色化方法讨论了Ashkin-Teler量子链的临界点，验证了其他作者给出的临界条件，并预言了Ashkin-Teler量子链可能存在新的临界点 关键词：     

Rear-surface light intensification caused by Hertzian-conical crack in 355-nm silica optics

Theoretical studies show that the Hertzian-conical crack can be considered to be composed of double cone faces for simplification. In the present study, the three-dimensional finite-difference time-domain method is employed to quantify the electric-field distribution within the subsurface in the presence of such a defect under the normal incidence irradiation. Both impurities (inside the crack) and the chemical etching have been investigated. The results show that the maximum electric field amplitude |E| _max is 9.57374 V/m when the relative dielectric constant of transparent impurity equals 8.5. And the near-field modulation will be improved if the crack filled with remainder polishing powders or water vapor/drops. Meanwhile, the laser-induced initial damage is moving to the glass-air surface. In the etched section, the magnitude of intensification is strongly dependent on the inclination angle θ. There will be a highest modulation when θ is around π /6, and the maximum value of |E| _max is 18.57314 V/m. When θ ranges from π /8 to π /4, the light intensity enhancement factor can easily be larger than 100, and the modulation follows a decreasing trend. On the other hand, the modulation curves become smooth when θ > π /4 or θ < π /8.     

圆柱坐标系中弹性力学的哈密顿正则方程及其哈密顿单元方法

给出圆柱坐标系中弹性力学的哈密顿形式体系，用有限元法得到了哈密顿单元的半解析解，可用于求解复合材料叠层圆柱曲板问题。     

Lithium/Silver-Doped Cu_2ZnSnS_4 with Tunable Band Gaps and Phase Structures: a First-Principles Study

Doping is an effective approach for improving the photovoltaic performance of Cu_2 ZnSnS_4(CZTS). The doping by substitution of Cu atoms in CZTS with Li and Ag atoms is investigated using density functional theory. The results show that the band gaps of Li_(2 x)Cu_(2(1-x))ZnSnS_4 and Ag_(2 x)Cu_(2(1-x))ZnSnS4 can be tuned in the ranges of 1.30-3.43 and 1.30-1.63 eV, respectively. The calculation also reveals a phase transition from kesterite to wurtzite-kesterite for Li_(2 x)Cu_(2(1-x))ZnSnS_4 as x is larger than 0.9. The tunable band gaps of Li_(2 x)Cu_(2(1-x))ZnSnS_4 and Ag_(2 x)Cu_(2(1-x)) ZnSnS_4 make them beneficial for achieving band-gap-graded solar cells.