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Long-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur

TitleLong-Range Displacive Reconstruction of Au(110) Triggered by Low Coverage of Sulfur
Publication TypeJournal Article
Year of Publication2015
AuthorsWalen, H, Liu, DJ, Oh, J, Yang, HJ, Kim, Y, Thiel, PA
JournalJournal of Physical Chemistry C
Volume119
Pagination21000-21010
Date Published09
Type of ArticleArticle
ISBN Number1932-7447
Accession NumberWOS:000361255100026
Keywordsadsorption, chemistry, diffraction, gold nanoparticles, leed, metal-surfaces, ni(110), s/au(111), scattering, search
Abstract

STM images and in DFT-optimized structures. The second-most stable site is also a p3fli site, similar to an hcp site. DFT is used to construct a simple lattice gas model based on pairs of excluded sites. The set of excluded sites is in good qualitative agreement with our STM data. From DFT, the diffusion barrier of a sulfur atom is 0.61 eV parallel to the Au row, and 0.78 eV perpendicular to the Au row. For the two components of the perpendicular diffusion path, that is, crossing a trough and hopping over a row, the former is considerably more difficult than the latter.

DOI10.1021/acs.jpcc.5b06559
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Chemical Physics

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