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Free keywords:
Self-assembled monolayers; Monte Carlo simulation; Phase behavior
Abstract:
To avoid computational difficulties involved in atomistic simulations of self-assembled monolayers (SAMs), two simple generalized models are suggested. One model deals with one-center particles representing headgroups and treats the interaction of the molecular tails in an implicit way, in terms of an effective one-center potential for the headgroup-headgroup interactions. In the other model, the interaction of the molecular tails is described explicitly using an orientation-dependent anisotropic potential function. Both the models include a surface corrugation potential responsible for the headgroup-substrate interactions. The form and parameters of the model potentials are chosen so as to mimic the interactions in alkanethiol/Au(l111) SAMs. The phase and structural behavior of the model systems is studied as a function of temperature and coverage.
