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Zipping Up: Cooperativity Drives the Synthesis of Graphene Nanoribbons

2011; American Chemical Society; Volume: 133; Issue: 38 Linguagem: Inglês

10.1021/ja205857a

1943-2984

Jonas Björk, S. Stafström, Felix Hanke,

Surface Chemistry and Catalysis

We investigate the cooperative effects controlling the synthesis of a graphene nanoribbon on the Au(111) surface starting from an anthracene polymer using density functional calculations including van der Waals interactions. We focus on the high-temperature cyclodehydrogenation step of the reaction and find that the reaction proceeds by simultaneously transferring two H-atoms from the anthracene units to the Au surface, leaving behind a C-C bond in the process. This step is significantly more favorable than the three other potential reaction paths. Moreover, we find that successive dehydrogenations proceed from one end of the polyanthracene and propagate step-by-step through the polymer in a domino-like fashion.