Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study
| Autor: | David M. Benoit, K. Mahjoubi, Hassna Abou El Makarim, Najia Komiha, Safia Izzaouihda |
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| Rok vydání: | 2016 |
| Předmět: |
Surface (mathematics)
Inorganic chemistry General Physics and Astronomy Thermodynamics 02 engineering and technology Surfaces and Interfaces General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films chemistry.chemical_compound Generalized gradient Adsorption chemistry Imidazole Correction technique Density functional theory 0210 nano-technology Dispersion (chemistry) Adsorption energy |
| Zdroj: | Applied Surface Science. 383:233-239 |
| ISSN: | 0169-4332 |
| Popis: | We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme’s empirical dispersion correction technique. Our results show that the adsorption energy of imidazole depends on the slab size and on the adsorption site. In agreement with other studies, we find the largest adsorption energy for imidazole on a top site of Au(111). However, we also note that the adsorption energy at other sites is substantial. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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