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Version: 1.0

Slab and surface adsorption

Take Platinum as an example, a series of modeling is performed:

  1. Load file from database: click FileLoad from Online Database in the menu, click PtSearchLoad in the pop-up window;
  2. Build supercell: Click ModifyBuild Supercell in the menu, and set the supercell size in the pop-up window;
  3. Cleave surface: click BuildCleave 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;
  4. Fix the atoms away from surface: In the toolbar, click Icon 1 to activate the selection mode, drag to select the layers of atoms which are away from surface → click ModifyEdit Constraints in the menu → Fix the X/Y/Z Position in the pop-up window;
  5. Surface adsorption of single atom: Click BuildAdd Atoms in the menu, select element and input coordinates of the atom which will be added ( you can also click Icon 3 in the toolbar to add atoms);
  6. Surface adsorption of small molecules: Click BuildSketch Molecule in the menu, draw a molecule, then click OptimizeAppend to append this molecule into current structure. In the toolbar, click drag to activate the molecule dragging mode, drag the molecule to the specified position. You can also clickdrag in the toolbar to fine-tune the position of the molecule.
DrawingImport the unit cell
DrawingDilation
DrawingCut the surface
DrawingFixed base vector
DrawingAdsorption of single atoms
DrawingAdsorbs small molecules