Molecular Lifting, Twisting, and Curling during Metal-Assisted Polycyclic Hydrocarbon Dehydrogenation.
J Am Chem Soc
; 138(10): 3395-402, 2016 Mar 16.
Article
em En
| MEDLINE
| ID: mdl-26829531
ABSTRACT
The atomistic understanding of the dissociation mechanisms for large molecules adsorbed on surfaces is still a challenge in heterogeneous catalysis. This is especially true for polycyclic aromatic hydrocarbons, which represent an important class of organic compounds used to produce novel graphene-based architectures. Here, we show that coronene molecules adsorbed on Ir(111) undergo major conformational changes during dissociation. They first tilt upward with respect to the surface, still keeping their planar configuration, and subsequently experience a rotation, which changes the molecular axis orientation. Upon lifting, the internal C-C strain is initially relieved; as the dehydrogenation proceeds, the molecules experience a progressive increase in the average interatomic distance and gradually settle to form dome-shaped nanographene flakes. Our results provide important insight into the complex mechanism of molecular breakup, which could have implications in the synthesis of new carbon-based nanostructured materials.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Am Chem Soc
Ano de publicação:
2016
Tipo de documento:
Article
País de afiliação:
Itália