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Properties of benzene confined between two Au(111) surfaces using a combined density functional theory and classical molecular dynamics approach

Johnston, Karen and Harmandaris, Vagelis (2011) Properties of benzene confined between two Au(111) surfaces using a combined density functional theory and classical molecular dynamics approach. Journal of Physical Chemistry C, 115 (30). pp. 14707-14717. ISSN 1932-7447

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Abstract

The study of the effect of confinement on the structural and dynamical properties of fluids is an intense research field. Here we present results about benzene confined between gold Au(111) surfaces, from a hierarchical dualscale simulation methodology. The adsorption energies and structures of a single benzene molecule on the Au(111) surface were calculated using density functional theory with van der Waals forces. The results were used to develop an accurate classical all-atom force field for the interaction between benzene and the Au(111) surface, capable of predicting various adsorption sites and molecule orientations. Molecular dynamics simulations were used to study benzene films, of various thicknesses, between two parallel gold surfaces. Density, conformations, and dynamics of confined benzene are studied and compared to bulk properties.