title: Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface.
abstract: Modelling of the two-dimensional polymerization of 1,4-benzene diboronic acid molecules on the Ag(111) surface, which leads to the formation of a covalent organic framework, is reported. An estimation of free enthalpy is given that takes into account the constraints induced by the molecular adsorption on the surface. The various thermodynamic functions, enthalpies, entropies, and free enthalpies, are obtained from DFT calculations. The entropic effect of the surface plays an important role in the polymerization free energy. A germination threshold is obtained.
authors.affiliation: Institut Matériaux Microélectronique Nanosciences de Provence, UMR-CNRS 6242, Université Paul Cézanne, 13397 Marseille Cedex 20, France.
authors.forename: Michel
authors.initials: M
authors.lastname: Sassi
authors.forename: Vincent
authors.initials: V
authors.lastname: Oison
authors.forename: Jean-Marc
authors.initials: JM
authors.lastname: Debierre
authors.forename: Stéphane
authors.initials: S
authors.lastname: Humbel