Lattice Input for a FCC(100) Surface

Within the Graph-Theoretical KMC framework, a lattice is a collection of connected sites. Each site can be of a particular type, making it possible to represent for instance, the atop, bridge, and hollow sites of an FCC metal surface. The information about a periodic lattice is therefore “encoded” in the sites contained unit cell and the connectivity of these sites within the cell, as well as the sites of the neighboring cells. In the following, we will explain how one can set up the lattice_input.dat in Zacros for a FCC(100) surface input for files.