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作业:矩形石墨烯建模

Northword小于 1 分钟Materials-Studio

作业:矩形石墨烯建模

任务

建立矩形的石墨烯模型

步骤

  1. 导入石墨烯结构

    import - Structures\ceramics\graphite.msi

  2. Make P1 降低对成性

    Build -> Symmetry -> Make P1,

    删掉一层C原子层

  3. 切面

    Build -> Surfaces -> Cleave Surface

    Surface Box - Cleave plane: 001

    Surface Mesh - Surface vectors - U: 210

  4. 超胞

    Build -> Symmetry -> Supercell

    Supercell range A=3, B=5 (60 C atoms)

  5. 真空层

    Build -> Crystals -> Build Vacuum Slab

    Vacuum orientation: C

    Vacuum thickness: 20 Å

  6. 将原子层移动到Z方向中部(只是看起来方便)

  7. Display style -> Lattice -> display style -> style -> In cell

  8. 修改背景、标尺、晶格的颜色等

  9. Save and Print to PDF

结果

Rectangular graphene
Rectangular graphene
Rectangular graphene 2
Rectangular graphene 2