Chemisorption of pentacene on Pt(111) with a little molecular distortion

Aldo Ugolotti*, Shashank S. Harivyasi, Anu Baby, Marcos Dominguez, Anna Lisa Pinardi, Maria Francisca López, José Ángel Martín-Gago, Guido Fratesi, Luca Floreano, Gian Paolo Brivio

*Kontaktforfatter for dette arbejde

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Resumé

We investigated the adsorption of pentacene on the (111) surface of platinum, which is an archetypal system for a junction with a low charge-injection barrier. We probed the structural and electronic configurations of pentacene by scanning tunnelling microscopy (STM), X-ray photoemission spectroscopy (XPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. We simulated the interface by means of ab initio methods based on the density functional theory (DFT) framework, while including the dispersion forces. We found that the molecules adsorb at the bridge site of the close-compact atom rows with the long axis parallel to the substrate's <110> directions, in a slightly distorted geometry, driven by the good match between the position of the carbon atoms of the molecule and the underlying lattice of the surface. Most importantly, a chemical bond is formed at the interface, which we attribute to the high chemical reactivity of the Pt substrate.

OriginalsprogEngelsk
TidsskriftJournal of Physical Chemistry C
Vol/bind121
Udgave nummer41
Sider (fra-til)22797-22805
ISSN1932-7447
DOI
StatusUdgivet - 2017
Udgivet eksterntJa

Fingeraftryk

Chemisorption
chemisorption
X ray absorption near edge structure spectroscopy
Atoms
Chemical reactivity
Charge injection
Molecules
Chemical bonds
Scanning tunneling microscopy
Substrates
Photoelectron spectroscopy
chemical bonds
X ray spectroscopy
Platinum
spectroscopy
Density functional theory
atoms
scanning tunneling microscopy
molecules
platinum

Citer dette

Ugolotti, A., Harivyasi, S. S., Baby, A., Dominguez, M., Pinardi, A. L., López, M. F., ... Brivio, G. P. (2017). Chemisorption of pentacene on Pt(111) with a little molecular distortion. Journal of Physical Chemistry C, 121(41), 22797-22805. https://doi.org/10.1021/acs.jpcc.7b06555
Ugolotti, Aldo ; Harivyasi, Shashank S. ; Baby, Anu ; Dominguez, Marcos ; Pinardi, Anna Lisa ; López, Maria Francisca ; Martín-Gago, José Ángel ; Fratesi, Guido ; Floreano, Luca ; Brivio, Gian Paolo. / Chemisorption of pentacene on Pt(111) with a little molecular distortion. I: Journal of Physical Chemistry C. 2017 ; Bind 121, Nr. 41. s. 22797-22805.
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title = "Chemisorption of pentacene on Pt(111) with a little molecular distortion",
abstract = "We investigated the adsorption of pentacene on the (111) surface of platinum, which is an archetypal system for a junction with a low charge-injection barrier. We probed the structural and electronic configurations of pentacene by scanning tunnelling microscopy (STM), X-ray photoemission spectroscopy (XPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. We simulated the interface by means of ab initio methods based on the density functional theory (DFT) framework, while including the dispersion forces. We found that the molecules adsorb at the bridge site of the close-compact atom rows with the long axis parallel to the substrate's <110> directions, in a slightly distorted geometry, driven by the good match between the position of the carbon atoms of the molecule and the underlying lattice of the surface. Most importantly, a chemical bond is formed at the interface, which we attribute to the high chemical reactivity of the Pt substrate.",
author = "Aldo Ugolotti and Harivyasi, {Shashank S.} and Anu Baby and Marcos Dominguez and Pinardi, {Anna Lisa} and L{\'o}pez, {Maria Francisca} and Mart{\'i}n-Gago, {Jos{\'e} {\'A}ngel} and Guido Fratesi and Luca Floreano and Brivio, {Gian Paolo}",
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Ugolotti, A, Harivyasi, SS, Baby, A, Dominguez, M, Pinardi, AL, López, MF, Martín-Gago, JÁ, Fratesi, G, Floreano, L & Brivio, GP 2017, 'Chemisorption of pentacene on Pt(111) with a little molecular distortion', Journal of Physical Chemistry C, bind 121, nr. 41, s. 22797-22805. https://doi.org/10.1021/acs.jpcc.7b06555

Chemisorption of pentacene on Pt(111) with a little molecular distortion. / Ugolotti, Aldo; Harivyasi, Shashank S.; Baby, Anu; Dominguez, Marcos; Pinardi, Anna Lisa; López, Maria Francisca; Martín-Gago, José Ángel; Fratesi, Guido; Floreano, Luca; Brivio, Gian Paolo.

I: Journal of Physical Chemistry C, Bind 121, Nr. 41, 2017, s. 22797-22805.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Chemisorption of pentacene on Pt(111) with a little molecular distortion

AU - Ugolotti, Aldo

AU - Harivyasi, Shashank S.

AU - Baby, Anu

AU - Dominguez, Marcos

AU - Pinardi, Anna Lisa

AU - López, Maria Francisca

AU - Martín-Gago, José Ángel

AU - Fratesi, Guido

AU - Floreano, Luca

AU - Brivio, Gian Paolo

PY - 2017

Y1 - 2017

N2 - We investigated the adsorption of pentacene on the (111) surface of platinum, which is an archetypal system for a junction with a low charge-injection barrier. We probed the structural and electronic configurations of pentacene by scanning tunnelling microscopy (STM), X-ray photoemission spectroscopy (XPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. We simulated the interface by means of ab initio methods based on the density functional theory (DFT) framework, while including the dispersion forces. We found that the molecules adsorb at the bridge site of the close-compact atom rows with the long axis parallel to the substrate's <110> directions, in a slightly distorted geometry, driven by the good match between the position of the carbon atoms of the molecule and the underlying lattice of the surface. Most importantly, a chemical bond is formed at the interface, which we attribute to the high chemical reactivity of the Pt substrate.

AB - We investigated the adsorption of pentacene on the (111) surface of platinum, which is an archetypal system for a junction with a low charge-injection barrier. We probed the structural and electronic configurations of pentacene by scanning tunnelling microscopy (STM), X-ray photoemission spectroscopy (XPS), and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy measurements. We simulated the interface by means of ab initio methods based on the density functional theory (DFT) framework, while including the dispersion forces. We found that the molecules adsorb at the bridge site of the close-compact atom rows with the long axis parallel to the substrate's <110> directions, in a slightly distorted geometry, driven by the good match between the position of the carbon atoms of the molecule and the underlying lattice of the surface. Most importantly, a chemical bond is formed at the interface, which we attribute to the high chemical reactivity of the Pt substrate.

U2 - 10.1021/acs.jpcc.7b06555

DO - 10.1021/acs.jpcc.7b06555

M3 - Journal article

VL - 121

SP - 22797

EP - 22805

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

SN - 1932-7447

IS - 41

ER -

Ugolotti A, Harivyasi SS, Baby A, Dominguez M, Pinardi AL, López MF et al. Chemisorption of pentacene on Pt(111) with a little molecular distortion. Journal of Physical Chemistry C. 2017;121(41):22797-22805. https://doi.org/10.1021/acs.jpcc.7b06555