Slab and surface adsorption
Take Platinum as an example, a series of modeling is performed:
- Load file from database: click
File
→ Load from Online Database
in the menu, click Pt
→ Search
→ Load
in the pop-up window;
- Build supercell: Click
Modify
→ Build Supercell
in the menu, and set the supercell size in the pop-up window;
- Cleave surface: click
Build
→ Cleave Surface
in the menu, set the cleave plane and its position and slab thickness in the pop-up window, click Cleave
, set the vacuum in the pop-up window, click Apply
to preview (→ Adjust Position) → Ok
;
- Fix the atoms away from surface: In the toolbar, click
to activate the selection mode, drag to select the layers of atoms which are away from surface → click Modify
→Edit Constraints
in the menu → Fix the X/Y/Z Position in the pop-up window;
- Surface adsorption of single atom: Click
Build
→ Add Atoms
in the menu, select element and input coordinates of the atom which will be added ( you can also click
in the toolbar to add atoms);
- Surface adsorption of small molecules: Click
Build
→ Sketch Molecule
in the menu, draw a molecule, then click Optimize
→ Append
to append this molecule into current structure. In the toolbar, click
to activate the molecule dragging mode, drag the molecule to the specified position. You can also click
in the toolbar to fine-tune the position of the molecule.
Import the unit cell | Dilation | Cut the surface |
Fixed base vector | Adsorption of single atoms | Adsorbs small molecules |