Binding between Carbon and the Au(111) Surface and What Makes It Different from the S−Au(111) Bond
| Autor: | Ernesto J. Calvo, Damián A. Scherlis, Ezequiel de la Llave, Alejandra Marcela Ricci |
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| Rok vydání: | 2008 |
| Předmět: |
Surface (mathematics)
Chemistry Bond Conductance chemistry.chemical_element Surfaces Coatings and Films Electronic Optical and Magnetic Materials Electron transfer General Energy Chemisorption Chemical physics Density of states Organic chemistry Density functional theory Physical and Theoretical Chemistry Carbon |
| Zdroj: | The Journal of Physical Chemistry C. 112:17611-17617 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp8036395 |
| Popis: | In contrast with the case of thiols, molecular level information regarding the binding of carbon to metals is very scarce. Motivated by the growing interest in the grafting of conducting surfaces and seeking a rationale to explain the differences in electron transfer rates measured in recent experiments, we apply density functional theory to shed light on the binding of carbon to gold. A comparative study between the C−Au(111) and the S−Au(111) bonds allows us to establish a thermodynamic, structural, and electronic description of the aromatic and aliphatic chemisorption. Enlightening insight emerges from the projected density of states, which delivers a natural interpretation of the difference in conductance observed for the two kind of linkages. |
| Databáze: | OpenAIRE |
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