ATK教程：模拟石墨烯表面的原子轰击.pdf

10/15/15, 9:55 AMSimulating ion bombardment on graphene sheets — QuantumWise 0.1.1 documentation Page 1 of 8 Docs ? Tutorials ? Molecular dynamics ? Simulating ion bombardment on graphene sheets Simulating ion bombardment on graphene sheets The properties of graphene sheets can be tuned by intentionally introducing defects to the material. A promising method to obtain defects in a controlled way is by bombarding the graphene sheet with high-energy ions. Molecular dynamics simulations can be used to elucidate the mechanisms involved in such processes and to improve our understanding of how external parameters, such as the kinetic energy of the incoming ion, affect the formation of defects. In this tutorial, you simulate ion bombardment of graphene, following the protocol proposed in Ref. [BS12]. In particular, you will: Learn the basic steps required to set up the calculation using Virtual NanoLab (VNL). Learn how to manually introduce modifications to the Python script generated by VNL. Run the calculation using the Atomistix ToolKit (ATK). Setting up the Graphene Sheet: Open the Builder and do the following: Use the Nanosheet plugin via Add ? From plugin ? Nanosheet to create a graphene unit cell. Use the Bulk Tools ? Swap Axes tool to rotate the structure and the cell vectors by clicking C-A and then Z-X. Now the surface is oriented along the Z-axis. Use Bulk Tools ? Repeat to create a suitable supercell by giving a desired number of repetitions in the A- and B-directions, e.g. 10x4. Use the Bulk Tools ? Lattice parameters widget to increase the z-component 10/15/15, 9:55 AMSimulating ion bombardment on graphene sheets — QuantumWise 0.1.1 documentation Page 2 of 8 of the C-vector to 50.0 ?. Make sure to keep the cartesian coordinates when changing the lattice. Adding a Bombardment Atom Bombardment atoms can in principle be added at any location above the surface. In the following, you can shoose to add a bombardment atom either above a graphene carbon atom (to