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Zipping Up: Cooperativity Drives the Synthesis of Graphene Nanoribbons
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
University of Liverpool.
2011 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 133, no 38, 14884-14887 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Chemical Society , 2011. Vol. 133, no 38, 14884-14887 p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-71644DOI: 10.1021/ja205857aISI: 000295604400012OAI: oai:DiVA.org:liu-71644DiVA: diva2:451818
Note
Funding Agencies|Swedish Research Council||Available from: 2011-10-27 Created: 2011-10-27 Last updated: 2017-12-08

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Björk, JonasStafström, Sven

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