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Mechanisms of halogen-based covalent self-assembly on metal surfaces
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
Surface Science Research Centre, University of Liverpool, UK.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
2013 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 135, no 15, 5768-5775 p.Article in journal (Refereed) Published
Abstract [en]

We computationally study the reaction mechanisms of halogen-based covalent self-assembly, a major route for synthesizing molecular nanostructures and nanographenes on surfaces. Focusing on biphenyl as a small model system, we describe the dehalogenation, recombination, and diffusion processes. The kinetics of the different processes are also investigated, in particular how diffusion and coupling barriers affect recombination rates. Trends across the periodic table are derived from three commonly used close-packed (111) surfaces (Cu, Ag, and Au) and two halogens (Br and I). We show that the halogen atoms can poison the surface, thus hindering long-range ordering of the self-assembled structures. Finally, we present core-level shifts of the relevant carbon and halogen atoms, to provide reference data for reliably detecting self-assembly without the need for atomic-resolution scanning tunneling microscopy.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2013. Vol. 135, no 15, 5768-5775 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-91247DOI: 10.1021/ja400304bISI: 000317872800041OAI: oai:DiVA.org:liu-91247DiVA: diva2:616654
Available from: 2013-04-18 Created: 2013-04-18 Last updated: 2017-12-06

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Björk, JonasStafström, Sven

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