Intraconfigurational Transition due to Surface-Induced Symmetry Breaking in Noncovalently Bonded Molecules.
J Phys Chem Lett
; 11(21): 9329-9335, 2020 Nov 05.
Article
em En
| MEDLINE
| ID: mdl-33089985
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.
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01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Phys Chem Lett
Ano de publicação:
2020
Tipo de documento:
Article