Monte Carlo Simulation Method and the Model for Metal Deposition

DESCRIPTION OF THE MONTE CARLO SIMULATION METHOD AND THE MODEL FOR METAL DEPOSITION 

In this section we will describe the model and simulation method employed for the results presented in this chapter. 

Lattice models are widely used in computer simulations to study the adsorption of atoms and molecules on surfaces, because they allow us to deal with a large number of particles at a relatively low computational cost. Furthermore, the assumption that particle adsorption can only occur at definite sites is a good approximation for some systems. Such is the case of the adsorption of Ag on Au, where there is no crystallographic misfit. For some systems, one also 

However, it should be recognized that continuum Hamiltonians, where particles are allowed to take any position in space, are much more realistic in cases where the epitaxial growth of an adsorbate leads to incommensurate adsorbed phases or to adsorbates with large coincidence cells. 

Square lattices with periodic boundary conditions are used to represent the surface. Each lattice node represents an adsorption site for an atom. The adsorbate may adsorb, desorb, or hop between neighboring sites. Also, atoms of the same nature as the substrate may only move on the surface. In this way, the model represents an open system for one of its components (the adsorbate), as in the case of adatom deposition on a foreign surface. 

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