schliessen

Filtern

 

Bibliotheken

Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)

The interaction between aromatic thiols and the Au(111) surface was investigated using periodic density functional theory (DFT). Different self-assembled monolayers (SAMs) organizations were investigated, namely with different surface reconstructions (flat unreconstructed Au(111) and adatom Au(111)... Full description

Journal Title: Journal of Physical Chemistry C 10 November 2016, Vol.120(44), pp.25462-25472
Main Author: Peiretti, Leonardo F
Other Authors: Quaino, Paola , Tielens, Frederik
Format: Electronic Article Electronic Article
Language: English
Subjects:
Quelle: Hyper Article en Ligne (CCSd)
ID: ISSN: 1932-7447 ; E-ISSN: 1932-7455 ; DOI: 10.1021/acs.jpcc.6b08977
Zum Text:
SendSend as email Add to Book BagAdd to Book Bag
Staff View
recordid: hal_soai_HAL_hal_01396670v1
title: Competition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)
format: Article
creator:
  • Peiretti, Leonardo F
  • Quaino, Paola
  • Tielens, Frederik
subjects:
  • Chemical Sciences
  • Theoretical and
  • or Physical Chemistry
  • Physics
  • Physics
  • Chemical Physics
  • Chemistry
  • Physics
ispartof: Journal of Physical Chemistry C, 10 November 2016, Vol.120(44), pp.25462-25472
description: The interaction between aromatic thiols and the Au(111) surface was investigated using periodic density functional theory (DFT). Different self-assembled monolayers (SAMs) organizations were investigated, namely with different surface reconstructions (flat unreconstructed Au(111) and adatom Au(111) surface). DFT energetics on geometrically optimized SAMs and electronic analysis by means of projected density of states and the crystal orbital Hamilton population method were used to interpret the differences in the adsorption properties. It was found that the adsorption energy difference between the arylthiol chains adsorbed in T-shaped SAMs and adsorbed on flat unreconstructed Au(111) diminishes from long aryl thiols (tpt) to the short ones (dpt and mpt), indicating that the unreconstructed surface becomes more competitive energetically for short-chain arylthiols (dpt and mpt). Moreover, the nature of the Au–S bond was found to be independent of the chain size. This leads us to conclude that the reconstruction, if any, is only dependent on the side-chain interactions.
language: eng
source: Hyper Article en Ligne (CCSd)
identifier: ISSN: 1932-7447 ; E-ISSN: 1932-7455 ; DOI: 10.1021/acs.jpcc.6b08977
fulltext: fulltext_linktorsrc
issn:
  • 1932-7447
  • 19327447
  • 1932-7455
  • 19327455
url: Link


@attributes
ID398447115
RANK0.07
NO1
SEARCH_ENGINEprimo_central_multiple_fe
SEARCH_ENGINE_TYPEPrimo Central Search Engine
LOCALfalse
PrimoNMBib
record
control
sourcerecordidoai_HAL_hal_01396670v1
sourceidhal_s
recordidTN_hal_soai_HAL_hal_01396670v1
sourcesystemOther
dbid1XC
display
typearticle
titleCompetition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)
creatorPeiretti, Leonardo F ; Quaino, Paola ; Tielens, Frederik
ispartofJournal of Physical Chemistry C, 10 November 2016, Vol.120(44), pp.25462-25472
identifier
subjectChemical Sciences ; Theoretical and ; or Physical Chemistry ; Physics ; Physics ; Chemical Physics ; Chemistry ; Physics
descriptionThe interaction between aromatic thiols and the Au(111) surface was investigated using periodic density functional theory (DFT). Different self-assembled monolayers (SAMs) organizations were investigated, namely with different surface reconstructions (flat unreconstructed Au(111) and adatom Au(111) surface). DFT energetics on geometrically optimized SAMs and electronic analysis by means of projected density of states and the crystal orbital Hamilton population method were used to interpret the differences in the adsorption properties. It was found that the adsorption energy difference between the arylthiol chains adsorbed in T-shaped SAMs and adsorbed on flat unreconstructed Au(111) diminishes from long aryl thiols (tpt) to the short ones (dpt and mpt), indicating that the unreconstructed surface becomes more competitive energetically for short-chain arylthiols (dpt and mpt). Moreover, the nature of the Au–S bond was found to be independent of the chain size. This leads us to conclude that the reconstruction, if any, is only dependent on the side-chain interactions.
languageeng
oafree_for_read
sourceHyper Article en Ligne (CCSd)
version2
lds50peer_reviewed
links
openurl$$Topenurl_article
openurlfulltext$$Topenurlfull_article
linktorsrc$$Uhttps://hal.sorbonne-universite.fr/hal-01396670$$EView_full_text_in_HAL_(Hyper_Article_en_Ligne)
search
creatorcontrib
0Peiretti, Leonardo F
1Quaino, Paola
2Tielens, Frederik
titleCompetition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)
description

The interaction between aromatic thiols and the Au(111) surface was investigated using periodic density functional theory (DFT). Different self-assembled monolayers (SAMs) organizations were investigated, namely with different surface reconstructions (flat unreconstructed Au(111) and adatom Au(111) surface). DFT energetics on geometrically optimized SAMs and electronic analysis by means of projected density of states and the crystal orbital Hamilton population method were used to interpret the differences in the adsorption properties. It was found that the adsorption energy difference between the arylthiol chains adsorbed in T-shaped SAMs and adsorbed on flat unreconstructed Au(111) diminishes from long aryl thiols (tpt) to the short ones (dpt and mpt), indicating that the unreconstructed surface becomes more competitive energetically for short-chain arylthiols (dpt and mpt). Moreover, the nature of the Au–S bond was found to be independent of the chain size. This leads us to conclude that the reconstruction, if any, is only dependent on the side-chain interactions.

subject
0Chemical Sciences
1Theoretical and
2or Physical Chemistry
3Physics
4Chemical Physics
5Chemistry
general
0English
1American Chemical Society
210.1021/acs.jpcc.6b08977
3HAL (CCSd)
4Hyper Article en Ligne (CCSd)
sourceidhal_s
recordidhal_soai_HAL_hal_01396670v1
issn
01932-7447
119327447
21932-7455
319327455
rsrctypearticle
creationdate2016
addtitleJournal of Physical Chemistry C
searchscope
0hal_full
1hal1
scope
0hal_full
1hal1
lsr45$$EView_full_text_in_HAL_(Hyper_Article_en_Ligne)
tmp01Hyper Article en Ligne (CCSd)
tmp021XC
orcididhttps://orcid.org/0000-0002-6760-6176
startdate20161110
enddate20161110
lsr40Journal of Physical Chemistry C, 10 November 2016, Vol.120 (44), pp.25462-25472
doi10.1021/acs.jpcc.6b08977
citationpf 25462 pt 25472 vol 120 issue 44
sort
titleCompetition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)
authorPeiretti, Leonardo F ; Quaino, Paola ; Tielens, Frederik
creationdate20161110
lso0120161110
facets
frbrgroupid7575193632801987505
frbrtype5
newrecords20181223
languageeng
topic
0Chemical Sciences
1Theoretical and
2or Physical Chemistry
3Physics
4Chemical Physics
5Chemistry
collectionHAL (CCSd)
prefilterarticles
rsrctypearticles
creatorcontrib
0Peiretti, Leonardo F
1Quaino, Paola
2Tielens, Frederik
jtitleJournal of Physical Chemistry C
creationdate2016
toplevelpeer_reviewed
delivery
delcategoryRemote Search Resource
fulltextfulltext_linktorsrc
addata
orcididhttps://orcid.org/0000-0002-6760-6176
aulast
0Peiretti
1Quaino
2Tielens
aufirst
0Leonardo F
1Paola
2Frederik
auinitL
auinit1L
au
0Peiretti, Leonardo F
1Quaino, Paola
2Tielens, Frederik
atitleCompetition between Two High-Density Assemblies of Poly(phenyl)thiols on Au(111)
jtitleJournal of Physical Chemistry C
risdate20161110
volume120
issue44
spage25462
epage25472
pages25462-25472
issn1932-7447
eissn1932-7455
formatjournal
genrearticle
ristypeJOUR
abstract

The interaction between aromatic thiols and the Au(111) surface was investigated using periodic density functional theory (DFT). Different self-assembled monolayers (SAMs) organizations were investigated, namely with different surface reconstructions (flat unreconstructed Au(111) and adatom Au(111) surface). DFT energetics on geometrically optimized SAMs and electronic analysis by means of projected density of states and the crystal orbital Hamilton population method were used to interpret the differences in the adsorption properties. It was found that the adsorption energy difference between the arylthiol chains adsorbed in T-shaped SAMs and adsorbed on flat unreconstructed Au(111) diminishes from long aryl thiols (tpt) to the short ones (dpt and mpt), indicating that the unreconstructed surface becomes more competitive energetically for short-chain arylthiols (dpt and mpt). Moreover, the nature of the Au–S bond was found to be independent of the chain size. This leads us to conclude that the reconstruction, if any, is only dependent on the side-chain interactions.

pubAmerican Chemical Society
doi10.1021/acs.jpcc.6b08977
oafree_for_read
date2016-11-10