AI Article Synopsis
- The text discusses a study on the two-dimensional polymerization of 1,4-benzene diboronic acid molecules on the Ag(111) surface, resulting in a covalent organic framework.
- The study evaluates the free enthalpy, considering the constraints from molecular adsorption on the surface, and uses DFT calculations to derive thermodynamic functions like enthalpies, entropies, and free enthalpies.
- The effects of entropy from the surface are highlighted as significant for the polymerization free energy, and a germination threshold for the process has been identified.
Article 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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| http://dx.doi.org/10.1002/cphc.200900168 | DOI Listing |
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