Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface
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 adsorpti...
| Main Authors: | , , |
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| Format: | Journal Article |
| Published: |
Wiley VCH
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/8816 |
| _version_ | 1848745769223323648 |
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| author | Sassi, Michel Debierre, J. Humbel, S. |
| author_facet | Sassi, Michel Debierre, J. Humbel, S. |
| author_sort | Sassi, Michel |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:22:37Z |
| format | Journal Article |
| id | curtin-20.500.11937-8816 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:22:37Z |
| publishDate | 2009 |
| publisher | Wiley VCH |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-88162017-09-13T14:35:42Z Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface Sassi, Michel Debierre, J. Humbel, S. 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. 2009 Journal Article http://hdl.handle.net/20.500.11937/8816 10.1002/cphc.200900168 Wiley VCH restricted |
| spellingShingle | Sassi, Michel Debierre, J. Humbel, S. Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface |
| title | Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface |
| title_full | Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface |
| title_fullStr | Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface |
| title_full_unstemmed | Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface |
| title_short | Modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a Ag surface |
| title_sort | modelling the two-dimensional polymerization of 1,4-benzene diboronic acid on a ag surface |
| url | http://hdl.handle.net/20.500.11937/8816 |