A DFT Study on the Adsorption of CO_2 Molecules on CaO(001) Surface at Different Coverages

The CO_2 adsorption on CaO(001) surface at different coverages from 1/9 monolayer(ML) to 1 ML has been investigated using density functional theory calculations. With the analysis of the most stable adsorption structures at different coverages, the mechanism of CaO(001)surface carbonating into CaCO_3 has been explored. At low coverages(≤1/3 ML), CO_2 molecule prefers sitting in parallel pattern on the CaO(001) surface, while the structure of the CaO(001)surface remains unchanged. At medium coverage(4/9 ～ 2/3 ML), the repulsive interactions between oxygen atoms of CO_2 become stronger, and the calcium carbonation structure appears on the CaO(001) surface. At high coverage( ≥ 7/9 ML), the structure of the CaO(001) surface is deeply damaged, and a few CO_2 molecules have penetrated into the surface and bound to the O atom of the second layer(sub-surface), eventually forming the layered structure of CaCO_3.Additionally, herein has discussed the simulation of HREELS and thermodynamical stability of these structures at different coverages.     

Study on external-cavity semiconductor laser

In this paper, a narrow-band tunable external-cavity semiconductor laser with the Littman set-up is reported. The laser system consists of a semiconductor laser, a blazed grating and an external mirror. Its sideband suppression ratio over 20 dB was obtained. Conveniently tuning in wavelength region of 797.38 - 807.26 nm was achieved. The laser is operating in single frequency with narrow linewidth smaller than 0.06 nm. The output beam has good directional stability when tuned.     

水在HfO2(111)和(110)表面的吸附与解离

运用广义梯度近似密度泛函理论方法(GGA-PW91)结合周期平板模型, 研究水分子在二氧化铪(111)和(110)表面不同吸附位置在不同覆盖度下的吸附行为. 通过比较不同吸附位的吸附能和几何构型参数发现:(111)和(110)表面铪原子(top 位)是活性吸附位. 水分子与表面的吸附能值随覆盖度的变化影响较小. 在(111)和(110)表面, 水分子都倾向以氧端与表面铪原子相互作用. 同时也计算了羟基、氧和氢在表面的吸附, Mulliken 电荷布居, 态密度及部分频率. 结果表明, 在两种表面羟基以氧端与表面铪相互作用, 氧原子与表面铪和氧原子同时成键, 而氢原子直接与表面氧原子相互作用形成羟基. 通过过渡态搜索, 水分子在(111)和(110)表面发生解离, 反应能垒分别为9.7和17.3 kJ·mol^-1, 且放热为59.9和47.6 kJ·mol^-1.     

AgGa(S1-xSex)2固溶体的电子结构和光学性质

采用基于赝势平面波基组的密度泛函理论方法, 对一系列具有黄铜矿结构的AgGa(S_1-xSe_x)₂固溶体的构型、电子结构、线性和二阶非线性光学性质进行了系统研究. 结果表明, 各固溶体具有类似的能带结构, 体系带隙随x值增加而逐渐减小. 当所引入的Hartree-Fock交换项贡献为22.56%时, 对应的杂化PBE泛函得到的带隙值与实验结果相近. 固溶体的各种光学性质, 包括折射率、双折射率、反射率、吸收系数和二阶倍频系数等均随着组成的改变呈现出有规律的变化趋势, 变化范围介于AgGaS₂和AgGaSe₂二者之间. 因此, 利用固溶体光学性质的变化规律, 可从中寻找出具有特定光学性能的晶体材料.     

Theory Study of the Adsorption of Hydrocyanic Acid onto Small Silver Clusters

Density functional theory calculations have been performed to study the interaction of small silver clusters, Ag2 ~Ag9, with HCN. The adsorption of HCN on-top site of the silver cluster, among various possible sites, is energetically preferred. The adsorption energies of HCN on the silver clusters reach a local maximum at n = 4, which is only about 0.450 eV, indicating that the adsorbed HCN molecule is weakly perturbed. The adsorbed C–N and C–H stretching frequencies are blue- and red-shifted compared with the values of free HCN, respectively.     

洁净和氧吸附的Cu(100)表面重构的理论研究

The interaction of atomic oxygen with the clean Cu(100) surface has been studied by means of cluster and periodic slab models density functional theory in the present paper. The Cu(4,9,4) cluster and a three-layer slab with c(2×2) structure are used to model the perfect Cu(100) surface. Three possible adsorption sites,top, bridge and hollow site, were considered in the calculations. The predicted results show that the hollow site is the prefer site for atomic oxygen adsorbed on Cu(100) surface energetically. This is in good agreement with the experiment. The calculated binding energies are respective 2.014, 3.154 and 3.942 eV for top, bridge and hollow sites at mPW1PW91/LanL2dz level for the cluster model. The geometry of Cu(100) surface has also been optimized theoretically with various density functional methods and the results show that the prediction from the B3PW91/LanL2dz and mPW1PW91/LanL2dz reproduce the experimental observation.The frontier molecular orbitals and partial density of states analysis show that the electron transfer from the d orbital of substrate to the p orbital of the surface oxygen atom.     

造型元素在电视包装中的体现

电视制作涉及的领域很丰富,构图、色彩、节奏等等。可以说,每个领域,每个方面,对一部电视作品最终效果的影响都很大,在制作过程中都需要不断地学习和探讨。本文主要探讨在不依赖前期因素的情况下,电视制作后期尤其是一些片头宣传片之类的特效制作中造型元素的运用和体现。造型元素概述造型元素制作中所能利用的一切都可以算作造型元素。拍摄好的画面、抠像出来的人或物、色块、文字、线条、粒子,以及一些三维的元素等等,都是造型元素。这些元素可以充实和丰富画面的内容,平衡画面中的色彩与构图,使画面更具美感、更富艺术性。有些元素主要起…     

4-苯基-1,3-硒唑衍生物的合成及其对蛋白酪氨酸磷酸酯酶-1B抑制活性

蛋白酪氨酸磷酸酯酶-1B(PTP1B)是抗糖尿病治疗的重要靶点,因此创制活性优良的PTP1B抑制剂具有重要意义。 本文设计并合成了11个含1,3-硒唑和1,2,4-三唑活性组块新型结构目标分子(ZLXZ1-ZLXZ11),并利用傅里叶变换红外光谱仪(FTIR)、核磁共振波谱仪(NMR)和高分辨质谱(HRMS)等对其进行了结构表征。 首先选择ZLXZ1和ZLXZ11在MOE 2015.10程序上,与PTP1B进行分子对接模拟,结果表明,在ZLXZ1分子中硒唑环上的硒原子与PTP1B中副催化位点Tyr46、Ala217、Lys120和Asp 48分别形成了π-H作用和氢键作用。 在ZLXZ11分子中硒唑上的硒原子与PTP1B中Asp181、Arg221和Asp48形成了氢键作用。 在分子对接模拟的基础上,测试了11个目标分子的抑制活性,结果表明,所有目标分子的抑制率均在87.02%以上,其中3个目标分子PTP1B抑制活性高于阳性参照物齐墩果酸,抑制活性优良,有望成为潜在的PTP1B抑制剂。     

密度泛函理论研究CO和 O2在NiFeB2/TiO2表面的吸附

 运用密度泛函理论中广义梯度近似的 PW91 方法结合周期平板模型, 研究了 NiFeB2 合金簇在 TiO2(110) 面的吸附模式. 结果表明, NiFeB2 平行吸附在 TiO2 面的 Ot-Ot 位最稳定, 吸附能为 526.4 kJ/mol. 为了探明 NiFeB2/TiO2 是否具有催化氧化 CO 活性, 进一步研究了 CO 和 O2 在 NiFeB2/TiO2 面的共吸附行为. 结果表明, CO 和 O2 以 Eley-Rideal 机理共吸附在 Fe 上时, 易形成碳酸盐, 而以 Langmuir-Hinshelwood 机理共吸附在 Fe 上时, O2 发生分解, 与 Fe, Ni 和 B 形成稳定的六元环.     

氢化蛋黄卵磷脂精制工艺和吸附过程

大孔吸附树脂法精制氢化鲜鸭蛋黄卵磷脂和吸附过程研究。结果表明,从6种具有代表性的树脂中筛选出SP825大孔非极性树脂,高径比为14:1,上样浓度为3 mg·mL~(-1),上样流速为1.5 BV·h~(-1),95%乙醇溶液为洗脱液,所得产品纯度为91.13%,回收率为89.17%。等温吸附过程是熵增过程,拟合结果更符合Langmuir方程。