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Modelling the Two-Dimensional Polymerization of 1,4-Benzene Diboronic Acid on a Ag Surface

✍ Scribed by Michel Sassi; Vincent Oison; Jean-Marc Debierre; Stéphane Humbel

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 291 KB
Volume: 10
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.200900168

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✦ Synopsis

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.

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