title: Nature of adhesion of condensed organic films on platinum by first-principles simulations.
abstract: Understanding the nature of the adhesion of an organic liquid on a metal surface is of paramount importance for elucidating the stability and chemical reactivity at these complex interfaces. However, to date, the morphology, layering and chemical properties at organic liquid metal interfaces have been rarely known. Using semi-empirical dispersion corrected density functional theory calculations and ab initio molecular dynamics simulations, we show that carbon tetrachloride and ethanol films confined to a platinum surface alter their intrinsic properties and exhibit interfacial reactivity. A few interface carbon tetrachloride (ethanol) molecules adsorb dissociatively (molecularly) on platinum thanks to the surrounding medium. The adsorption strength of the interfacial molecules is consequently increased in the condensed phase as compared to the gas phase. This remarkable effect is rationalized by an interaction energy decomposition model and an electrostatic potential analysis.
authors.affiliation: Université de Lyon, CNRS, Ecole Normale Supérieure de Lyon, Institut de Chimie de Lyon, Laboratoire de Chimie, 46 Allée d'Italie, F-69364 Lyon Cedex 07, France.
authors.forename: Slimane
authors.initials: S
authors.lastname: Laref
authors.forename: Yan
authors.initials: Y
authors.lastname: Li
authors.forename: Marie-Laure
authors.initials: ML
authors.lastname: Bocquet
authors.forename: Françoise
authors.initials: F
authors.lastname: Delbecq
authors.forename: Philippe
authors.initials: P
authors.lastname: Sautet
authors.forename: David
authors.initials: D
authors.lastname: Loffreda