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Title: Self-organization of S adatoms on Au(111): √3R30° rows at low coverage

Using scanning tunneling microscopy, we observe an adlayer structure that is dominated by short rows of S atoms, on unreconstructed regions of a Au(111) surface. This structure forms upon adsorption of low S coverage (less than 0.1 monolayer) on a fully reconstructed clean surface at 300 K, then cooling to 5 K for observation. The rows adopt one of three orientations that are rotated by 30° from the close-packed directions of the Au(111) substrate, and adjacent S atoms in the rows are separated by √3 times the surface lattice constant, a. Monte Carlo simulations are performed on lattice-gas models, derived using a limited cluster expansion based on density functional theory energetics. Models which include long-range pairwise interactions (extending to 5a), plus selected trio interactions, successfully reproduce the linear rows of S atoms at reasonable temperatures.
Authors:
 [1] ;  [2] ; ; ;  [3] ;  [2] ;  [4] ;  [1] ;  [4] ;  [4]
  1. Department of Chemistry, Iowa State University, Ames, Iowa 50011 (United States)
  2. Ames Laboratory of the USDOE, Ames, Iowa 50011 (United States)
  3. RIKEN Surface and Interface Science Laboratory, Wako, Saitama 351-0198 (Japan)
  4. (United States)
Publication Date:
OSTI Identifier:
22490873
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 1; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CLUSTER EXPANSION; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; INTERACTIONS; LATTICE PARAMETERS; MONTE CARLO METHOD; SCANNING TUNNELING MICROSCOPY; SUBSTRATES; SURFACES