Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study
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Other documents of the author: Andres, Juan; Tielens, Frederik; Luque, Noelia B.; Santos, Elizabeth
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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http://dx.doi.org/10.1021/la202861s |
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Title
Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical studyDate
2011-12Publisher
American Chemical SocietyISSN
0743-7463Bibliographic citation
Langmuir (Dec. 2011), vol. 27, no. 23, 14514–14521Type
info:eu-repo/semantics/articlePublisher version
http://pubs.acs.org/doi/full/10.1021/la202861sVersion
info:eu-repo/semantics/publishedVersionSubject
Abstract
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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