Скачать или смотреть Crystal Structure or Slab Modeling in Specific Crystallographic Direction

The build-slab module in Avogadro software for crystal modeling allows users to generate a crystal surface (sample/slab) oriented along a specific crystallographic direction defined by Miller indices. After importing a crystal structure (from a CIF file or the Avogadro crystal library), the user selects Crystallography - Build - Slab and specifies the Miller plane indices corresponding to the desired crystallographic direction. The user also sets the sample/slab dimensions either in terms of distances or repeating unit cells. The generated sample/slab is constructed as a supercell aligned in the XY plane, with the sample/slab thickness cleaved along the z-axis below this plane, creating a surface suitable for surface interaction studies. This method facilitates alignment of the sample/slab with molecules for further analysis, where the slab builder aligns, rotates, and cleaves the crystal to generate the specified surface. The process may take some time depending on the crystal size, and the module often leaves a large spacing in the z-axis to allow insertion of molecules on the surface for interaction modeling.
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