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

Abstract

We present here a comprehensive search for the structure of the Si(553)-Au reconstruction. More than two hundred 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 of 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 $\pi$-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 counting the number of inequivalent structures, i.e., structures having 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 f2 structure is a good candidate for the high temperature structure of the Si(553)-Au surface.

arXiv commentSubmitted to Phys. Rev. B on December 10, 2007

References in corpus (19)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Numerical atomic orbitals for linear scaling
• Molecular geometry optimization with a genetic algorithm
• Linear-scaling ab-initio calculations for large and complex systems
• Structure determination of the indium-induced Si(111)-(4x1) reconstruction by surface x-ray diffraction
• Theory of the "honeycomb chain-channel" reconstruction of Si(111)3x1
• Competing periodicities in fractionally filled one-dimensional bands
• Role of the spin-orbit splitting and the dynamical fluctuations in the Si(557)-Au surface
• Self-Doping of Gold Chains on Silicon: A New Structural Model for Si(111)5x2-Au
• Two distinct metallic bands associated with monatomic Au wires on the Si(557)-Au surface
• Double non-equivalent chain structure on vicinal Si(557)-Au surface
• First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction
• Structure of Si(114) determined by global optimization methods
• Reconstruction of silicon surfaces: a stochastic optimization problem
• Structural models for the Si(553)-Au atomic chain reconstruction
• Metal-insulator transition in the In/Si(111) surface
• Evolutionary approach for finding the atomic structure of steps on stable crystal surfaces
• Ab initio study of the double row model of the Si(553)-Au reconstruction

Cited by in corpus (5)

• Intrinsic magnetism at silicon surfaces
• Double Au rows on Si(553) surface
• Self-organized atomic nanowires of noble metals on Ge(001): atomic structure and electronic properties
• Silicon spin chains at finite temperature: dynamics of Si(553)-Au
• Plasmon Standing Waves by Oxidation of Si(553)-Au