AuS and SH bond formation/breaking during the formation of alkanethiol SAMs on Au(111): A theoretical study
The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the density of sta...
| Autores: | , |
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| Tipo de documento: | artigo |
| Estado: | Versão publicada |
| Data de publicação: | 2010 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositório: | CONICET Digital (CONICET) |
| Idioma: | inglês |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/186555 |
| Acesso em linha: | http://hdl.handle.net/11336/186555 |
| Access Level: | Acceso aberto |
| Palavra-chave: | SAMs DFT Bond Breaking Monolayers https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Resumo: | The bonding of propanethiol molecules on a Au(111) surface is investigated using period DFT calculations within the framework of our model for chemical bond breaking that was recently proposed. The S-H bond breaking and the Au-S bond formation are analyzed through the evolution of the density of states. The energetics confirms the complexity of the reaction emerging from the interthiol chain interaction. The formation of a self-assembled monolayer is explained through a two-step mechanism, S-H bond breaking and Au-S bond formation. The production of H2 is found to be more favorable than the formation of Au-H species. The bonding and antibonding electronic states of the S-H bond have been identified and their evolutions during the process of bond breaking carefully analyzed. The corresponding bonding and antibonding states for the C-S bond are practically not affected during this process, indicating that the bond is preserved. The s orbital of the hydrogen atom strongly interacts with the gold surface and finally a Au-H bond is formed. |
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