The simplest self-assembled monolayer model with different orientations of complex organic molecules. Monte Carlo and transfer-matrix techniques

In the present paper we construct and study the simplest model of self-assembled monolayer (SAM) with several different orientations of complicated organic molecules with respect to the interface. In order to study the model we used transfer-matrix and Monte Carlo techniques. It was shown that the structures of the model ordered phases are analogous to the structures of real SAMs. Our model of SAMs demonstrates the non-monotonous dependence of the total coverage versus pressure (chemical potential), i.e. at the increase of pressure the empty surface area can grow that can take some effect on physicochemical processes on surface.