========================================== Surface adsorption ========================================== In this tutorial we will adsorb a CO molecule on Au(111) surface. >>> import numpy as np >>> from ase.build import fcc111, molecule >>> from batoms import Batoms >>> atoms = fcc111("Au", size = (4, 4, 4), vacuum=0) >>> au111 = Batoms(label = "au111", from_ase = atoms) >>> au111.cell[2, 2] += 10 >>> co = Batoms(label = "co", from_ase = molecule("CO")) >>> # In Edit mode, you can see the index of gold atoms. >>> t = au111.positions[58] - co.positions[0] + np.array([0, 0, 2.5]) >>> co.translate(t) >>> au111 = au111 + co Save structure to file, POSCAR, xyz and so on. >>> au111.write("POSCAR") Save image, as show bellow: >>> au111.get_image(viewport = [1, 0.1, 0.1]) .. image:: /images/au111-co.png :width: 8cm