|Cluster description: atomic surface|
surface symbol x y z a type
adds to the cluster the coordinates of the atoms of a semi-infinite medium with a specified surface termination. The surface is perpendicular to the z axis. The keyword type refers to the type of surface, which can be one of the following (click on them to see further details on axes orientation, top views, etc.):
| sc100, sc110, sc111
| bcc100, bcc110, bcc111
| fcc100, fcc110, fcc111
The keyword symbol can be any of the
atomic-element symbols (H, He, ... up to Am). (Warning: this is
case sensitive.) This refers to the type of atoms that are added
by this command.
Finally, a is the lattice constant and (x,y,z) are the coordinates (both in Angstroms) of one of the top-most surface atoms.
The command adds atoms to the cluster from the specified z towards the negative z-axis direction.
Complex structures like diamond can be easily created by using this command various times in the cluster specification box (e.g., with atoms at (0,0,0) and (1/4,1/4,1/4) in the case of diamond).