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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 f