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Systematic investigation of the structure of the Si(553)-Au surface from first principles

AuthorsRiikonen, Sampsa; Sánchez-Portal, Daniel
KeywordsBonds (chemical)
Density functional theory
Iterative methods
Scanning tunnelling microscopy
Surface reconstruction
Surface structure
Issue Date17-Apr-2008
PublisherAmerican Physical Society
CitationPhys. Rev. B 77, 165418 (2008)
AbstractWe present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than 200 different trial structures have been studied using first-principles density-functional calculations with the SIESTA code. An iterative procedure, with a step-by-step increase in the accuracy and computational cost of the calculations, was used to allow for the study of this large number of configurations. We have considered reconstructions restricted to the topmost bilayer and studied two types: (i) "flat" surface-bilayer models, where atoms at the topmost bilayer present different coordinations and registries with the underlying bulk, and (ii) nine different models based on the substitution of a silicon atom by a gold atom in different positions of a π-bonded chain reconstruction of the Si(553) surface. We have developed a compact notation that allows us to label and identify all these structures. This is very useful for the automatic generation of trial geometries and for counting the number of inequivalent structures, i.e., structures that have different bonding topologies. The most stable models are those that exhibit a honeycomb-chain structure at the step edge. One of our models (model "f2") reproduces the main features of the room temperature photoemission and scanning-tunneling microscopy data. Thus, we conclude that this model is a good candidate for the high temperature structure of the Si(553)-Au surface.
Description15 pages, 16 figures.-- PACS nrs.: 73.20.At, 71.15.Mb, 79.60.Jv, 68.35.B-.-- ArXiv pre-print available at: http://arxiv.org/abs/0712.1735
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.77.165418
Appears in Collections:(CFM) Artículos
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