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.
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© 1993 Springer Science+Business Media Dordrecht
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Siepmann, J.I., McDonald, I.R. (1993). Monte Carlo Studies of the Microscopic Properties of Organic Thin Films. In: Blöchl, P.E., Joachim, C., Fisher, A.J. (eds) Computations for the Nano-Scale. NATO ASI Series, vol 240. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-1956-6_5
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DOI: https://doi.org/10.1007/978-94-011-1956-6_5
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-4864-4
Online ISBN: 978-94-011-1956-6
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