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The 15th International Conference on

Vibrations at Surfaces

June 22-26, 2015 ▪ Donostia-San Sebastián, Spain

Donostia Igeldotik

Invited talk

Cycloaddition of metal-supported graphene interfaces: a first principles investigation

M. Lattelais1 and M.-L. Bocquet1,2

1Laboratoire de chimie UMR ENS Lyon, Lyon, France

2Current address: Laboratoire Pasteur, ENS, Paris, France

Chemistry is playing a vital role in the realization of graphene applications. The chemical formation of covalent carbon-carbon bonds involving the graphene layer potentially allows the generation of insulating and semiconducting regions, crucial for electronic devices. In particular, covalent functionalization of graphene by aromatics via Diels-Alder (DA) reactions is emerging as a facile way to achieve these goals.

The cycloaddition reactions of iron porphine with graphene epitaxed to a series of lattice-matched and lattice-mismatched metal surfaces have been investigated by using dispersion-corrected density functional theory (DFT) calculations. Our calculations evidence the non-classic cycloaddition with 3π units from graphene on specific hollow C -top C -hollow C registry areas. The feasibility of the cycloaddition depends on the nature of the metal below graphene : Ir is the most reactive metal while Re is less reactive and Cu almost inactive. [1]

We also propose that iron phthalocyanine reacts similarly with graphene on Ir, causing the STM disappearance of one of the four molecular lobes. [2] Our results provide a fertile playground to the community of chemists working on the functionalization of graphene-related substrates.

[1] M. Lattelais and M.-L. Bocquet, J. Chem. Phys. C, in press 2015.

[2] S. J. Altenburg, M. Lattelais, B. Wang, M.-L. Bocquet and R. Berndt, submitted 2015.