Structure of incommensurate gold sulfide monolayer on Au(111)

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Two-dimensional confined systems, such as substrate-supported incommensurate layers, are of interest because their structural and electronic properties may differ from those of bulk materials. While advances in experimental techniques have resulted in the growth of many such interesting systems, progress can often be hampered by the lack of an atomistic-scale understanding of the structure, especially for incommensurate systems. In this work, we develop an atomic-scale model for an ordered incommensurate gold-sulfide (AuS) adlayer that has been previously demonstrated to exist on the Au(111) surface, following sulfur deposition and annealing to 450 K. We introduce theoretical techniques within density functional theory ... continued below

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Quek, S Y; Biener, M M; Biener, J; Bhattacharjee, J; Friend, C M; Waghmare, U V et al. October 4, 2006.

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Two-dimensional confined systems, such as substrate-supported incommensurate layers, are of interest because their structural and electronic properties may differ from those of bulk materials. While advances in experimental techniques have resulted in the growth of many such interesting systems, progress can often be hampered by the lack of an atomistic-scale understanding of the structure, especially for incommensurate systems. In this work, we develop an atomic-scale model for an ordered incommensurate gold-sulfide (AuS) adlayer that has been previously demonstrated to exist on the Au(111) surface, following sulfur deposition and annealing to 450 K. We introduce theoretical techniques within density functional theory to take into account charge transfer in an incommensurate system and model scanning tunneling microscopy images, which are in good agreement with experiment. Our simulations indicate that this model is remarkably robust. We analyze the nature of bonding in this structure using state-of-the-art Wannier-function based techniques. Our analysis provides a natural explanation for the extraordinary robustness and unusual stoichiometry of this layer. This structure and its chemistry have implications for related S-Au interfaces, such as those in self-assembled monolayers of thiols on Au substrates.

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PDF-file: 32 pages; size: 1.5 Mbytes

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  • Journal Name: Journal of Phyical Chemistry, vol. 127, N/A, September 12, 2007, pp. 104704; Journal Volume: 127

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  • Report No.: UCRL-JRNL-225086
  • Grant Number: W-7405-ENG-48
  • Office of Scientific & Technical Information Report Number: 928179
  • Archival Resource Key: ark:/67531/metadc901741

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  • October 4, 2006

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  • Sept. 27, 2016, 1:39 a.m.

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  • Dec. 2, 2016, 12:52 p.m.

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Quek, S Y; Biener, M M; Biener, J; Bhattacharjee, J; Friend, C M; Waghmare, U V et al. Structure of incommensurate gold sulfide monolayer on Au(111), article, October 4, 2006; Livermore, California. (digital.library.unt.edu/ark:/67531/metadc901741/: accessed September 19, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.