Adsorption of methanethiol on Au(111): role of Hydrogen bonds
Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formatio...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/6207 |
| Acceso en línea: | http://hdl.handle.net/11336/6207 |
| Access Level: | acceso abierto |
| Palabra clave: | Methanethiol H-Bond Dimer Dft+D https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | Through Density Functional Theory calculations (with and without long range dispersion corrections) we investigate and compare the stability of a large set of structures involving methanetiol molecularly adsorbed on Au(1 1 1). In particular, we consider possible cooperative effects like the formation of dimers and chains of molecules interacting through SH⋯SH H-bonds. We conclude that structures of dimer H-bonds are the most stable ones for molecular coverages 1/6 ≲θ≤ 1/3. For this range of coverages, a dimer H-bond moiety can act as a precursor for the S-H bond scission process through a cooperative H transfer mechanism. |
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