Question about substrate removal for STM simulations in cp2k

[Shravni]

Dear CP2K users,

​I am a beginner with CP2K and am currently working on STM simulations. I've been following the tutorial for simulating STM images of a graphene nanoribbon adsorbed on a metallic substrate, but I’m a bit confused by one step—it shows the metal substrate being removed from the system before the final calculation.

​Is it standard practice to run the simulation on the molecule alone? Wouldn't excluding the substrate significantly change the electronic structure and the resulting images? I’m wondering if I can get reliable results by simulating the molecule in isolation, or if I should keep the metal atoms in the cell.

​I would really appreciate any clarification or advice on this.

​Best regards,

​Shravni

[Marcella Iannuzzi]

Hallo Shravni, 

No it is not standard to remove the metal. Most probably the tutorial you are referring to has been constructed this way to limit the computational time.

Kind regards

Marcella