三纳米材料的制备.ppt

CASTEP模块：应用实例 J. Chem. Phys. 2000,113, 7756-7764. Optimization of atomic coordinates by DFT（密度泛函量子力学) calculations using CASTEP Crystal structure determination from conventional X-ray powder diffraction data of polycrystalline materials Manipulation of Carbon Nanotubes using Nitrogen Impurities Physical Review Letters, 91, (2003) 105502 Eb(Pt) Eb(Pd) Eb(Au) Chemical Physics Letters, 395, 7-11. Metal-Nanotube Interactions: Binding Energies and Wetting Properties CASTEP模块：应用实例 Study of the Effect of Alloying on the Surface Reactivity of Catalysts The CASTEP simulations resulted in the following： CO 优先吸附在Pt表面的顶位 Oxygen 优先吸附在Cu3Pt(111) 表面Cu原子间的空心位 CO (or O2) 在合金表面的吸附能比两种纯金属表面的吸附能低。 合金表面上CO 氧化的势垒比在纯金属表面低. 表明Cu3Pt 可能是比Pt or Cu更好的催化剂。 J. Chem. Phys., 2001, 115(11), 5272-5277 The goal is to obtain a quan-titative and qualitative description of the initial NO deposition on Si(100) surface and the silicon oxynitride film growth. This study will further an understanding of the oxynitride film structure, energetics and physical properties. Atomistic Modeling of Chemical Vapor Deposition (CVD): Silicon Oxynitride MesoDyn模块 MesoDyn是一个介观等尺度动力学方法，用于研究跨越长时间过程的大体系。此方法使用源自化学组分梯度和朗文噪音的组分密度场方法。体系的微相分离、胶束和自组装过程都可以使用MesoDyn程序进行研究。在固定几何结构的剪应力和受限影响都可以进行研究。 MesoDyn的应用包括：涂料，化妆品，混合聚合材料，表面溶剂，复杂药物传输以及其它领域。 Dr. Olaf Evers at BASF has used the MesoDyn mesoscale modeling code to clarify the complex behaviour which occurs in the early stages of latex particle formation. This part of the process is too short-lived to be analyzed experimentally TEM SEM SPM 谢谢 * 常见的晶体、分子、聚合物软件附带，别的可以用Visualizer来建立. * 常见的晶体、分子、聚合物软件附带，别的可以用Visualizer来建立. * elucidation of the crystal structure was possible with systematic use of software tools: · Unit cell index with X-Cell · Space group determination, based on systematic absences and density con siderations · Pawley refinement · Simulated annealing using PowderSolve (Reflex Plus) · Structure refinement using the Rietveld method · Optimization of atomic coordinates