气相传输平衡法在(11-20)面蓝宝石上制备γ铝酸锂膜

为了寻找可能替代蓝宝石作为氮化镓外延的新型衬底,通过48 h的气相传输平衡,分别在1000℃、1030℃、1050℃、1070℃和1100℃制备了一层单相多晶的γ铝酸锂膜。X射线衍射和扫描电镜分别用于表征膜的物相、取向和表面形貌。结果显示,γ铝酸锂择优取向的好坏取决于气相平衡传输温度,在1050℃制备的γ铝酸锂具有高度的[100]择优取向;在γ铝酸锂(001)面上的双轴拉应力可能有助于[100]择优取向的形成;γ铝酸锂晶粒表面裂纹的方向一致性与其择优取向紧密相关。上述结果表明在合适的工艺条件下,气相传输平衡法制备的γ铝酸锂/蓝宝石可能成为一种很有前景且适合(1-100)面氮化镓生长的复合衬底。     

Combinatorial computational chemistry approach of tight-binding quantum chemical molecular dynamics method to the design of the automotive catalysts

Recently, we have developed a new tight-binding quantum chemical molecular dynamics program “Colors” for combinatorial computational chemistry approach. This methodology is based on our original tight-binding approximation and realized over 5000 times acceleration compared to the conventional first-principles molecular dynamics method. In the present study, we applied our new program to the simulations on various realistic large-scale models of the automotive three-way catalysts, ultrafine Pt particle/CeO₂(111) support. Significant electron transfer from the Pt particle to the CeO₂(111) surface was observed and it was found to strongly depend on the size of the Pt particle. Furthermore, our simulation results suggest that the reduction of the Ce atom due to the electron transfer from the Pt particle to the CeO₂ surface is a main reason for the strong interaction of the Pt particle and CeO₂(111) support.     

Calculation of heat transfer and uniformity of chemical amplification during post-exposure bake

Heat transfer in a resist-coated silicon wafer using a bake process is theoretically evaluated by modeling the three-dimensional diffusion process, focusing on the controllability of the lithographic performance of chemically amplified resists. Six models of various ambient conditions are used. The proximity gap between the hotplate and the wafer is found to have a dominant influence on the heat transfer process for the whole system. Because the atmosphere near the wafer acts as a thermal diffusion buffer layer, no temperature gradient occurs in the resist, even when it is subjected to convective heat transfer from the resist surface. Experimental results obtained by X-ray lithography confirm the calculation results.     

c轴定向氮化铝薄膜的制备

利用电子回旋共振 (ECR)微波增强化学气相沉积法 (PECVD)并使用氮气 (N2 ) ,氩气 (Ar)和AlCl3蒸气作为气源在直径为 6 .35cm的 (10 0 )单晶硅片表面制备了c轴定向氮化铝 (AlN)薄膜 ,并使用X射线衍射仪及其X射线特征能谱和扫描电镜 (SEM)分析了薄膜特征 ,研究了微波功率、基板温度和N2 流量对薄膜c轴定向的影响 ,得到了c轴偏差角小于 5°的高质量大面积AlN薄膜。     

反应离子镀光学薄膜的微观结构分析

用反应离子镀方法制备了ＴｉＯ２单层膜及ＴｉＯ２／ＳｉＯ２多层膜，用透射电子显微镜分别观察了由反应离子镀方法及传统蒸镀法二种不同工艺制得的ＴｉＯ２单层膜及ＴｉＯ２／ＳｉＯ２多层膜的断面结构，并对ＴｉＯ２单层膜进行了喇曼分析和卢瑟福背散射分析。     

Determination of iphosphamide and seven metabolites in blood plasma,as stable trifluoroacetyl derivatives,by electron capture chemical ionization GC-MS

A method is described for the determination of the antitumor agent iphosphamide and seven of its metabolites in the plasma of cancer patients by multiple ion monitoring (MIM) GC-MS, mainly using the electron capture chemical ionization mode, of stable methyl and/or trifluoroacetyl derivatives. The metabolites determined were 2- and 3-dechloroethyliphosphamide, 4-ketoiphosphamide, carboxyiphosphamide, iphosphamide mustard, and two previously undetected metabolites, chloroethylamine and 1,3-oxazolidine-2-one. The isolation of the acidic and neutral metabolites was performed by solid phase extraction on to C₁₈ adsorbent at pH 4. The weakly acidic iphosphamide mustard, isolated under these conditions with a yield of ca 50%, was measured as a stable methyltrifluoroacetyl derivative, in contrast to the corresponding phosphoramide mustard of the isomer cyclophosphamide which decomposes during derivatization. Chloroethylamine and 1,3-oxazolidine-2-one were isolated with high yield by liquid extraction with ethyl acetate at pH 10. Selective measurement of several metabolite derivatives with similar retention times was performed by multiple ion monitoring MS of specific ion masses, using a methyl phenyl siloxane capillary column previously employed in the study of cyclophosphamide metabolites. Quantitation of metabolites in patient plasma samples could be performed in the concentration range 3 ng to 20 μg per ml of original plasma.     

The Fundamental Experiments of Red Tide Chemical Forecast

Many food algae and red tide algae were cultivated in the f/2 medium, and the nitric oxide (NO) concentration of the medium and the cell density were determined. The experiments on algae were conducted when different concentrations of NO were added into the medium using two methods. The results show that low concentrations of NO were self-produced by marine algae during the exponential growth period and were about nmol/L level. But at the end of the period, i.e., 2 or 3 days before the cell density reaches the maximum, an NO peak appeared, with the NO concentration reaching 10 nmol/L. The NO threshold concentration exists according to the influence of exogenous NO on the marine phytoplankton growth. One type is the threshold concentration that can promote algae growth, and its value is between 10 and 1 nmol level, or even lower. The other type can inhibit the phytoplankton growth, which is about μmol level or higher. The results indicate that red tide algae are far more sensitive to NO than are food algae. The fundamental experimental outcome above may provide a new clue for red tide chemical forecast by inspecting the NO change.     

HCHO-(DL-苹果酸)-BrO-3-Mn2+-H2SO4体系化学振荡反应动力学研究

研究了HCHO参与下的(DL-苹果酸)-BrO-3-Mn2+-H2SO4化学振荡反应体系的非线性动力学行为,考察了该体系中各反应物的初始浓度范围及主要影响因素. 结果表明,在5.0×10-5～1.0×10-2 mol·L-1范围内, HCHO对振荡反应的诱导期和周期有较大影响,且HCHO浓度的对数lnc(HCHO)与诱导期倒数的对数ln(1/tin)及周期倒数的对数ln(1/tp)均存在线性关系. 诱导期和周期的表观活化参数分别为70.87,55.71 kJ·mol-1. 另外还对HCHO参与下的可能振荡反应机理进行了探讨.     

Geometry and electronic structure of a heterometallic cluster Mo<Subscript>2</Subscript>Mg<Subscript>2</Subscript> in different oxidation states of Mo: a DFT study

Reduction of tetranuclear heterometallic complex Mo₂Mg₂ was simulated using the B3LYP and PBE density functional methods. The results of geometry calculations of the initial complex [Mo^VIO₂Mg(MeOH)₂(OMe)₄]₂ and a partially reduced Mo^V complex are in good agreement with experimental data. The reduced Mo^III complex is characterized by a decrease in the binding energy of aqua ligands. Structural rearrangement of the complex with release of a coordination position at the Mo atoms requires small energy expenditure. One can assume that the reduction of the polynuclear complex causes overcrowding of its coordination sphere, which favors formation of dinitrogen complexes. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 3, pp. 441–457, March, 2008.