A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry

Anne-Julie Emilie Truyens; Jelle Vekeman; Frederik Tielens

doi:10.1016/j.susc.2020.121597

A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry

Anne-Julie Emilie Truyens, Jelle Vekeman, Frederik Tielens

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

Abstract

In this paper we present a DFT investigation on the structure and energetics of (√3 × 2√3)R30° high coverage SAMs of n-alkanethiols up to twelve carbon atoms on a clean Au(111) surface. The surface was found to be more reconstructed for longer chains, although a surface reconstruction plateau was reached for decanethiol SAMs. The geometry was suggested to be dictated by steric effects and van der Waals interactions between the adsorbates resulting in a specific adsorption configuration. Furthermore, the increasing adsorption energy per thiol molecule is due to the increasing van der Waals forces between the adsorbates. In conclusion a more stable monolayer was obtained with increasing adsorbate chain length. In other words a subtle balance between interchain interactions and surface reconstruction is at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry.

Original language	English
Article number	121597
Journal	Surface Science
Volume	696
DOIs	https://doi.org/10.1016/j.susc.2020.121597
Publication status	Published - Jun 2020

Bibliographical note

Funding Information:
Computational resources and services were also provided by the Shared ICT Services centre funded by the Vrije Universiteit Brussel , the Flemish Supercomputer Center ( VSC ) and FWO . FT also wishes to acknowledge the VUB for support, among other through a Strategic Research Program awarded to his group.

Publisher Copyright:
© 2020 Elsevier B.V.

Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.

Access to Document

10.1016/j.susc.2020.121597

Handle.net

Persistent link

Cite this

@article{e1a01571988143dd8454f0c0bf54a7a5,

title = "A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry",

abstract = "In this paper we present a DFT investigation on the structure and energetics of (√3 × 2√3)R30° high coverage SAMs of n-alkanethiols up to twelve carbon atoms on a clean Au(111) surface. The surface was found to be more reconstructed for longer chains, although a surface reconstruction plateau was reached for decanethiol SAMs. The geometry was suggested to be dictated by steric effects and van der Waals interactions between the adsorbates resulting in a specific adsorption configuration. Furthermore, the increasing adsorption energy per thiol molecule is due to the increasing van der Waals forces between the adsorbates. In conclusion a more stable monolayer was obtained with increasing adsorbate chain length. In other words a subtle balance between interchain interactions and surface reconstruction is at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry.",

author = "Truyens, {Anne-Julie Emilie} and Jelle Vekeman and Frederik Tielens",

note = "Funding Information: Computational resources and services were also provided by the Shared ICT Services centre funded by the Vrije Universiteit Brussel , the Flemish Supercomputer Center ( VSC ) and FWO . FT also wishes to acknowledge the VUB for support, among other through a Strategic Research Program awarded to his group. Publisher Copyright: {\textcopyright} 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2020",

month = jun,

doi = "10.1016/j.susc.2020.121597",

language = "English",

volume = "696",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier",

}

TY - JOUR

T1 - A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry

AU - Truyens, Anne-Julie Emilie

AU - Vekeman, Jelle

AU - Tielens, Frederik

N1 - Funding Information: Computational resources and services were also provided by the Shared ICT Services centre funded by the Vrije Universiteit Brussel , the Flemish Supercomputer Center ( VSC ) and FWO . FT also wishes to acknowledge the VUB for support, among other through a Strategic Research Program awarded to his group. Publisher Copyright: © 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/6

Y1 - 2020/6

N2 - In this paper we present a DFT investigation on the structure and energetics of (√3 × 2√3)R30° high coverage SAMs of n-alkanethiols up to twelve carbon atoms on a clean Au(111) surface. The surface was found to be more reconstructed for longer chains, although a surface reconstruction plateau was reached for decanethiol SAMs. The geometry was suggested to be dictated by steric effects and van der Waals interactions between the adsorbates resulting in a specific adsorption configuration. Furthermore, the increasing adsorption energy per thiol molecule is due to the increasing van der Waals forces between the adsorbates. In conclusion a more stable monolayer was obtained with increasing adsorbate chain length. In other words a subtle balance between interchain interactions and surface reconstruction is at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry.

AB - In this paper we present a DFT investigation on the structure and energetics of (√3 × 2√3)R30° high coverage SAMs of n-alkanethiols up to twelve carbon atoms on a clean Au(111) surface. The surface was found to be more reconstructed for longer chains, although a surface reconstruction plateau was reached for decanethiol SAMs. The geometry was suggested to be dictated by steric effects and van der Waals interactions between the adsorbates resulting in a specific adsorption configuration. Furthermore, the increasing adsorption energy per thiol molecule is due to the increasing van der Waals forces between the adsorbates. In conclusion a more stable monolayer was obtained with increasing adsorbate chain length. In other words a subtle balance between interchain interactions and surface reconstruction is at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry.

UR - http://dx.doi.org/10.1016/j.susc.2020.121597

UR - http://www.scopus.com/inward/record.url?scp=85081033959&partnerID=8YFLogxK

U2 - 10.1016/j.susc.2020.121597

DO - 10.1016/j.susc.2020.121597

M3 - Article

SN - 0039-6028

VL - 696

JO - Surface Science

JF - Surface Science

M1 - 121597

ER -

A subtle balance between interchain interactions and surface reconstruction at the origin of the alkylthiol/Au(111) self-assembled monolayer geometry

Abstract

Bibliographical note

Access to Document

Handle.net

Other files and links

Fingerprint

Cite this