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dc.contributor.authorSassi, Michel
dc.contributor.authorDebierre, J.
dc.contributor.authorHumbel, S.
dc.date.accessioned2017-01-30T11:08:52Z
dc.date.available2017-01-30T11:08:52Z
dc.date.created2015-03-03T20:17:45Z
dc.date.issued2009
dc.identifier.citationSassi, M. and Debierre, J. and Humbel, S. 2009. Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface. ChemPhysChem. 10 (14): pp. 2480-2485.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/8816
dc.identifier.doi10.1002/cphc.200900168
dc.description.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.

dc.publisherWiley VCH
dc.titleModelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface
dc.typeJournal Article
dcterms.source.volume10
dcterms.source.number14
dcterms.source.startPage2480
dcterms.source.endPage2485
dcterms.source.issn14394235
dcterms.source.titleChemPhysChem
curtin.accessStatusFulltext not available


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