Monte Carlo studies of the microscopic properties of organic thin films

J.I. Siepmann and I.R. McDonald, "Monte Carlo studies of the microscopic properties of organic thin films" in "Computations for the Nano-Scale", NATO ASI Series, Vol. 240 Eds. P.E. Blöchl, C. Joachim and A.J. Fisher, Springer Netherlands: Dordrecht, 1993, pp. 49-62.

Abstract

We present a selection of results obtained from Monte Carlo simulations of systems of alkyl thiol molecules chemisorbed on a gold surface. Topics discussed include the nature of the orientational, translational and conformational disorder within the monolayer and its dependence on the assumed potential model; the structural relaxation of a monolayer in response to the approach of a force-microscope tip; the tendency for different species to segregate in mixed systems consisting of alkyl thiols of different lengths; and the relative merits of the Monte Carlo and molecular dynamics methods of simulation.

Simulation of a equimolar mixture on gold.