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

Karen Johnston, Vagelis Harmandaris

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26 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)14707-14717
Number of pages11
JournalJournal of Physical Chemistry C
Volume115
Issue number30
Early online date23 Jun 2011
DOIs
Publication statusPublished - 4 Aug 2011

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Keywords

  • total-energy calculations
  • liquid benzene
  • augmented-wave method
  • transition
  • metals
  • adsorption
  • basis-set
  • simulation
  • graphite surfaces

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