Structure and local reactivity of the Au(111) surface reconstruction
2013 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 87, no 23Article in journal (Refereed) Published
The close-packed (111) surface of gold is well known to show a 22×√3 reconstruction on single nm lengths with a long-range herringbone pattern on scales of a few hundred nm. Here we investigate the local reconstruction using density functional theory and compare the results to scanning tunneling microscopy experiments. Moreover, we use hydrogen and fluorine as probe atoms to investigate changes in the ability of the Au(111) surface to catalyze the reactions involved in the formation of molecular nanostructures. We find a small variation of the reactivity across different surface sites and link those results to the local coordination environment of the face-centered-cubic (fcc), hexagonal-close-packed (hcp), and ridge regions. Finally, we scrutinize a commonly used approximation in density functional studies, namely that Au(111) is atomically flat and a perfect termination of the fcc lattice.
Place, publisher, year, edition, pages
American Physical Society , 2013. Vol. 87, no 23
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:liu:diva-94256DOI: 10.1103/PhysRevB.87.235422ISI: 000320759700003OAI: oai:DiVA.org:liu-94256DiVA: diva2:631032