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  • draft_Pisarra_etal-revised

    Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright ©2018 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpca.7b11586

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    Available under license: CC BY-NC: Creative Commons Attribution-NonCommercial 4.0 International License

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Electronic Properties of Sulfur Covered Ru(0001) Surfaces

Research output: Contribution to journalJournal article

Published
  • M. Pisarra
  • Cristina Diaz
  • Ramon Bernardo Gavito
  • Juan Jesús Navarro
  • Andrés Black
  • Fabián Calleja
  • Daniel Granados
  • Rodolfo Miranda
  • Amadeo L. Vázquez De Parga
  • Fernando Martin
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<mark>Journal publication date</mark>1/03/2018
<mark>Journal</mark>Journal of Physical Chemistry A
Issue number8
Volume122
Number of pages9
Pages (from-to)2232-2240
Publication statusPublished
Early online date30/01/18
Original languageEnglish

Abstract

The structural properties of sulfur superstructures adsorbed on Ru(0001) have been widely studied in the past. However, much less effort has been devoted to determine their electronic properties. To understand the connection between structural and elec- tronic properties, we have carried out density functional theory periodic boundary calculations mimicking the four long range ordered sulfur superstructures identified experimentally by means of scanning tunneling microscopy (STM) techniques. Our simulations allow us to characterize the nature of the sulfur-Ru bond, the charge trans- fer between the Ru substrate and the sulfur adlayers, the interface states, as well as a parabolic state recently identified in STM experiments. A simple analysis, based on a one-dimensional model, reveals that this parabolic state is related to a potential well state, formed in the surface when the concentration of sulfur atoms is large enough to generate a new minimum in the surface potential.

Bibliographic note

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry A, copyright ©2018 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpca.7b11586