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Intraconfigurational Transition due to Surface-Induced Symmetry Breaking in Noncovalently Bonded Molecules

Authors :
Cyrille Barreteau
Robert Sporken
Rishav Harsh
Yann Girard
Vincent Repain
Alexander Smogunov
Jérôme Lagoute
Cyril Chacon
Frédéric Joucken
Mads Brandbyge
Amandine Bellec
Fei Gao
Sylvie Rousset
Mehdi Bouatou
Yannick J. Dappe
Laboratoire Matériaux et Phénomènes Quantiques (MPQ (UMR_7162))
Centre National de la Recherche Scientifique (CNRS)-Université de Paris (UP)
Université Paris Diderot - Paris 7 (UPD7)-Centre National de la Recherche Scientifique (CNRS)
Centre de Recherche en Physique de la Matière et du Rayonnement [Namur] (PMR)
Université de Namur [Namur] (UNamur)
Center for Nanostructured Graphene
Danmarks Tekniske Universitet (DTU)
Groupe Modélisation et Théorie (GMT)
Institut Rayonnement Matière de Saclay (IRAMIS)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Service de physique de l'état condensé (SPEC - UMR3680)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)
Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)
Danmarks Tekniske Universitet = Technical University of Denmark (DTU)
Service de physique de l'état condensé (SPEC - UMR3680)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Institut Rayonnement Matière de Saclay (IRAMIS)
Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay
Source :
Bouatou, M, Harsh, R, Joucken, F, Chacon, C, Repain, V, Bellec, A, Girard, Y, Rousset, S, Sporken, R, Gao, F, Brandbyge, M, Dappe, Y J, Barreteau, C, Smogunov, A & Lagoute, J 2020, ' Intraconfigurational Transition due to Surface-Induced Symmetry Breaking in Noncovalently Bonded Molecules ', Journal of Physical Chemistry Letters, vol. 11, no. 21, pp. 9329-9335 . https://doi.org/10.1021/acs.jpclett.0c02407, The Journal of Physical Chemistry Letters, Journal of Physical Chemistry Letters, Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (21), pp.9329-9335. ⟨10.1021/acs.jpclett.0c02407⟩, Journal of Physical Chemistry Letters, 2020, 11 (21), pp.9329-9335. ⟨10.1021/acs.jpclett.0c02407⟩, Bouatou, M, Harsh, R, Joucken, F, Chacon, C, Repain, V, Bellec, A, Girard, Y, Rousset, S, Sporken, R, Gao, F, Brandbyge, M, Dappe, Y J, Barreteau, C, Smogunov, A & Lagoute, J 2020, ' Intraconfigurational transition due to surface-induced symmetry breaking in noncovalently bonded molecules ', Journal of Physical Chemistry Letters, vol. 11, no. 21, pp. 9329-9335 . https://doi.org/10.1021/acs.jpclett.0c02407
Publication Year :
2020
Publisher :
American Chemical Society (ACS), 2020.

Abstract

The interaction of molecules with surfaces plays a crucial role in the electronic and chemical properties of supported molecules and needs a comprehensive description of interfacial effects. Here, we unveil the effect of the substrate on the electronic configuration of iron porphyrin molecules on Au(111) and graphene, and we provide a physical picture of the molecule-surface interaction. We show that the frontier orbitals derive from different electronic states depending on the substrate. The origin of this difference comes from molecule-substrate orbital selective coupling caused by reduced symmetry and interaction with the substrate. The weak interaction on graphene keeps a ground state configuration close to the gas phase, while the stronger interaction on gold stabilizes another electronic solution. Our findings reveal the origin of the energy redistribution of molecular states for noncovalently bonded molecules on surfaces.

Details

ISSN :
19487185
Volume :
11
Database :
OpenAIRE
Journal :
The Journal of Physical Chemistry Letters
Accession number :
edsair.doi.dedup.....3a97c0ffb1e16a51b96c3b446d53bccb