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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Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Electronic Properties of Sulfur Covered Ru(0001) Surfaces
AU - Pisarra, M.
AU - Diaz, Cristina
AU - Bernardo Gavito, Ramon
AU - Navarro, Juan Jesús
AU - Black, Andrés
AU - Calleja, Fabián
AU - Granados, Daniel
AU - Miranda, Rodolfo
AU - Vázquez De Parga, Amadeo L.
AU - Martin, Fernando
N1 - 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
PY - 2018/3/1
Y1 - 2018/3/1
N2 - 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.
AB - 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.
U2 - 10.1021/acs.jpca.7b11586
DO - 10.1021/acs.jpca.7b11586
M3 - Journal article
VL - 122
SP - 2232
EP - 2240
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 8
ER -