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Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study.

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 (adato... Full description

Journal Title: Langmuir : the ACS journal of surfaces and colloids December 6, 2011, Vol.27(23), pp.14514-14521
Main Author: Luque, Noelia B
Other Authors: Santos, Elizabeth , Andres, Juan , Tielens, Frederik
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: E-ISSN: 1520-5827 ; DOI: 1520-5827 ; DOI: 10.1021/la202861s
Link: http://search.proquest.com/docview/907032070/?pq-origsite=primo
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recordid: proquest907032070
title: Effect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study.
format: Article
creator:
  • Luque, Noelia B
  • Santos, Elizabeth
  • Andres, Juan
  • Tielens, Frederik
subjects:
  • Adsorption–Chemistry
  • Gold–Chemistry
  • Quantum Theory–Chemistry
  • Sulfhydryl Compounds–Chemistry
  • Surface Properties–Chemistry
  • Sulfhydryl Compounds
  • Propanethiol
  • Gold
ispartof: Langmuir : the ACS journal of surfaces and colloids, December 6, 2011, Vol.27(23), pp.14514-14521
description: 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.
language: eng
source:
identifier: E-ISSN: 1520-5827 ; DOI: 1520-5827 ; DOI: 10.1021/la202861s
fulltext: no_fulltext
issn:
  • 15205827
  • 1520-5827
url: Link


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titleEffect of coverage and defects on the adsorption of propanethiol on Au(111) surface: a theoretical study.
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subjectAdsorption–Chemistry ; Gold–Chemistry ; Quantum Theory–Chemistry ; Sulfhydryl Compounds–Chemistry ; Surface Properties–Chemistry ; Sulfhydryl Compounds ; Propanethiol ; Gold
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descriptionPeriodic 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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