Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study
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Otros documentos de la autoría: Andres, Juan; Tielens, Frederik; Luque, Noelia B.; Santos, Elizabeth
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
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http://dx.doi.org/10.1021/la202861s |
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Título
Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical studyFecha de publicación
2011-12Editor
American Chemical SocietyISSN
0743-7463Cita bibliográfica
Langmuir (Dec. 2011), vol. 27, no. 23, 14514–14521Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/full/10.1021/la202861sVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propan ... [+]
Periodic density functional calculations have been carried out to investigate both the thiol adsorption on Au(111) surface and the reaction mechanism for the formation of the self-assembled monolayers, taking propanethiol as a representative example. The effect of coverage and surface defects (adatoms and vacancies) has been analyzed. It is found that the most stable physisorption (undissociated) site is an adatom site, whereas the chemisorption site for the thiol is a vacancy site or protrusion consisting of a pair of adatoms, followed by one adatom site. The results point out that the thiolate self-assembled monolayer adsorption process occurs preferentially on step edges. [-]
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© 2011 American Chemical Society
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