分析化学实验演示的计算机模拟

介绍分析化学实验演示计算机辅助教学(CAI)软件。     

场离子显微镜

 一、历史的回顾场离子显微镜FieldIon Microscopc(FIM)是一种具有高放大倍数、高分辩率并能在原子级水准上直接观察表面原子的研究装置.它是由比它出现早15年的场发射显微镜Field Electron EmissionMicroscopc(FEM)的发明者E.W.Müller本人改进而成的.     

A STUDY OF THE CRYSTALLIZATION OF AMORPHOUS Cu60Zr40 ALLOY

The crystallization of the amorphous Cu₆₀Zr₄₀ alloy has been studied by differential scanning calorimetry (DSC), scanning Auger microprobe (SAM) and transmission electron microscopy (TEM). The DSC trace showed that the sample exhibited a glass transition at 750 K and a strong exothermic effect beginning from 782 K. An enrichment of the element Zr and significant oxygen contamination in a zone near the surface to a depth of about 10 nm were revealed by SAM in the analysis of surface competition and depth profiles of the Cu₆₀Zr₄₀ sample. Also, the change of concentration ratio of Ca to Zr in amorphous matrix at the clean Cu₆₀Zr₄₀ surface as a function of annealing temperature was examined in detail, and it was found that the concentration of Zr at the surface is slightly higher than that in the bulk until 780K and that the concentration ratio of Cu to Zr in matrix has an abrupt increase in the temperature range of 780-800K. The observations by high resolution TEM revealed the appearance of cluster-like regions of approximately 1.5-2.0 nm in size just before crystallization and they distributed randomly throughout the sample. This phenomenon is analogous to the results obtained using field ion microscopy (FIM) by the present authors. The microstructural changes of the sample daring heating show the gradual crystallization of the amorphous matrix.     

固态vander WaalsC 60膜晶格的Coulomb膨胀

利用扫描隧道显微镜观测到生长在GaAs(0 0 1 ) 2× 4表面上的固态vanderWaals C₆₀ 膜在室温下较之C₆₀ 晶体具有 1 3%的晶格膨胀 .这种膨胀是由从GaAs衬底饱和的As悬挂键上转移到C₆₀分子上的电荷之间的Coulomb作用引起的 .理论计算表明 ,平均约有 1 76个电子转移到每个C₆₀分子上 .有趣的是 ,该固态C₆₀ 膜为 (1 1 0 )取向 ,这明显不同于生长于其他半导体或金属表面上的具有 (1 1 1 )取向的六角密排C₆₀膜 .这种反常取向的薄膜是由GaAs衬底的各向异性产生的一维限制作用导致的 .通过选择不同的衬底 ,可以控制C₆₀薄膜的晶体生长     

非常应变模式数字相关方法的初值估计

本文给出了基于高精度非常应变子区位移模式数字相关方法的Newton-Raphson迭代法求解的新通用公式,对相关迭代算法中的初值估计问题进行了研究,提出两种初值估计方法：（1）利用“实时相减”和“精密调节”相结合的方法而获得零初值;（2）快速迭代初值估计方法,从而有效地解决了Newton-Raphson迭代算法中的初值估计问题,并提高了迭代的收敛速度。     

应用固态热调制技术的全二维气相色谱-质谱联用法对工业废水中有机污染物的检测

采用新型固态热调制技术的全二维气相色谱-质谱联用法对某工业废水进行分析,定性检出162种主要的有机污染物。结果表明,有机污染物主要由苯系物和萘系物组成;同类化合物在全二维气相色谱谱图上呈规律性排布,可以方便地对性质相近的化合物进行归类分析;全二维气相色谱-质谱法具有更大的峰容量、更高的分辨率和灵敏度,是复杂样品的准确可靠的分析方法。     

FI-STM STUDY OF HYDROGEN ADSORPTION ON Si(100) SURFACE

Chemisorption of atomic hydrogen on the Si(100)2×1 surface has been investigated in detail by using a field ion-scanning tunneling microscope (FI-STM). The results showed that the adsorption geometry changed from the 2×1 monohydride phase to the 1×1 dihydride phase with increasing exposure of hydrogen. The data of desorption of the hydrogen-saturated Si surface showed that on annealing at 670K the surface becomes highly disordered: the 1×1 dihydride structure is eliminated and the 2×1 reconstructed monohydride is also hardly to identify. When the temperature rises to as high as 730 K, the surface is domi-nated by the 2×1 structure with missing dimer rows, and some adatom chains occur on the Si substrate ler-races. We attribute the formation of these atomic chains to an epitaxial growth of Si atoms which are formed by the dissociation of SiH_x (x= 1, 2, 3 or 4) compounds on the Si surface.     

A STUDY OF THE CRYSTALLIZATION OF AMORPHOUS Cu60Zr40 ALLOY

The crystallization of the amorphous Cu₆₀Zr₄₀ alloy has been studied by differential scanning calorimetry (DSC), scanning Auger microprobe (SAM) and transmission electron microscopy (TEM). The DSC trace showed that the sample exhibited a glass transition at 750 K and a strong exothermic effect beginning from 782 K. An enrichment of the element Zr and significant oxygen contamination in a zone near the surface to a depth of about 10 nm were revealed by SAM in the analysis of surface competition and depth profiles of the Cu₆₀Zr₄₀ sample. Also, the change of concentration ratio of Ca to Zr in amorphous matrix at the clean Cu₆₀Zr₄₀ surface as a function of annealing temperature was examined in detail, and it was found that the concentration of Zr at the surface is slightly higher than that in the bulk until 780K and that the concentration ratio of Cu to Zr in matrix has an abrupt increase in the temperature range of 780-800K. The observations by high resolution TEM revealed the appearance of cluster-like regions of approximately 1.5-2.0 nm in size just before crystallization and they distributed randomly throughout the sample. This phenomenon is analogous to the results obtained using field ion microscopy (FIM) by the present authors. The microstructural changes of the sample daring heating show the gradual crystallization of the amorphous matrix.     

STUDY OF THE Al/GRAPHITE INTERFACE

Thin Al films with a thickness of 20－30nm were prepared by ultra-high vacuum deposition of Al onto a graphite surface parallel to a (0001) basal plane. The samples were annealed up to 1070K. X-ray photoelectron spectroscopy analysis has shown that for temperatures just higher than 770K, a little carbide occurs in the Al film and only an Al－C phase is present at the Al/graphite interface. After annealing at 970K, the Al₄C₃ phase can be observed, and the binding energy of the Al2p electrons increases continuously from 72.7 to 74.2eV with increasing temperature up to 1070K. Auger electron spectroscopy depth profiles are measured to investigate the phases existing in the Al film as well as at the Al/graphite interface. It is found that the Al₄C₃ phase at the interface is the final product of a series of Al carbides from the interfacial reaction between Al and graphite.     

ELECTRONIC STRUCTURE STUDIES OF THE C60 FILM CONDENSED ON 2H-MoS2(0001) SURFACE

The electronic structure and vibrational spectrum of the C₆₀ film condensed on a 2H- MoS₂(0001) surface have been investigated by X-ray photoelectron spectroscopy (XPS), ul-traviolet photoelectron spectroscopy (UPS), Auger electron spectroscopy (AES) and infrared high-resolution electron-energy-loss spectroscopy (HREELS). AES analysis showed that at low energy side of the main transition, C₆₀ contains a total of three peaks just like that of graphite. However, the energy position of the KLL main Auger transition of C₆₀ looks like that of diamond, indicating that the hybridization of the carbon atoms in C₆₀ is not strictly in sp²- bonded state but that the curvature of the molecular surface introduces some sp²pz- bonded character into the molecular orbitals. XPS showed that the C 1s binding energy in C₆₀ was 285.0eV, and its main line was very symmetric and offered no indication of more than a single carbon species. In UPS measurement the valence band spectrum of C₆₀ within 10eV below the Fermi level (E_F) shows a very distinct five-band structure that character-izes the electronic structure of the C₆₀ molecule. HREEL results showed that the spectrum obtained from the C₆₀ film has very rich vibrational structure. At least, four distinct main loss peaks can be identified below 200 meV. The most intense loss was recorded at 66 meV, and relatively less intense losses were recorded at 95, 164 and 197meV at a primary energy of electron beam E_P = 2.0eV. The other energy-loss peaks at 46, 136, 157 and 186meV in HREEL spectrum are rather weak. These results have been compared to infrared spectrum data of the crystalline solid C₆₀ taken from recent literatures.