LEED and DFT investigation on the (2×2)-S overlayer on Co(0001)

J. Lahtinen; P. Kantola; S. Jaatinen; K. Habermehl-Cwirzen; P. Salo; J. Vuorinen; M. Lindroos; K. Pussi; A.P. Seitsonen

doi:10.1016/j.susc.2005.09.042

LEED and DFT investigation on the (2×2)-S overlayer on Co(0001)

J. Lahtinen, P. Kantola, S. Jaatinen, K. Habermehl-Cwirzen, P. Salo, J. Vuorinen, M. Lindroos, K. Pussi, A.P. Seitsonen

Náttúruvísindadeildin - Faculty of Science and Technology

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

The geometric surface structure of a (2 × 2)-S layer formed by adsorption of hydrogen sulfide at 185 K on the Co(0 0 0 1) surface has been determined by low energy electron diffraction (LEED) experiments and density-functional theory (DFT) calculations. The favored atomic configuration consists of sulfur atoms residing at the fcc-hollow sites with S–Co distance of 2.2 ± 0.1 Å. Buckling in the first layer is negligible and the three nearest-neighbor Co atoms below the S atom are symmetrically moved by 0.05 ± 0.09 Å along the surface away from the S atom. The DFT calculations confirm the hollow-site adsorption and give further information on the electronic structure of the system.

Original language	English
Pages (from-to)	113-121
Number of pages	9
Journal	Surface Science
Volume	599
Issue number	1-3
DOIs	https://doi.org/10.1016/j.susc.2005.09.042
Publication status	Published - Dec 2005

Keywords

Adsorption
Cobalt
Density functional calculations
DFT
Low energy electron diffraction (LEED)
Sulfur
Surface structure
Morphology
Roughness
Topography

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10.1016/j.susc.2005.09.042

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@article{8f709d222f8c4dceaee1f4f08e5dc5b8,

title = "LEED and DFT investigation on the (2×2)-S overlayer on Co(0001)",

abstract = "The geometric surface structure of a (2 × 2)-S layer formed by adsorption of hydrogen sulfide at 185 K on the Co(0 0 0 1) surface has been determined by low energy electron diffraction (LEED) experiments and density-functional theory (DFT) calculations. The favored atomic configuration consists of sulfur atoms residing at the fcc-hollow sites with S–Co distance of 2.2 ± 0.1 {\AA}. Buckling in the first layer is negligible and the three nearest-neighbor Co atoms below the S atom are symmetrically moved by 0.05 ± 0.09 {\AA} along the surface away from the S atom. The DFT calculations confirm the hollow-site adsorption and give further information on the electronic structure of the system.",

keywords = "Adsorption, Cobalt, Density functional calculations, DFT, Low energy electron diffraction (LEED), Sulfur, Surface structure, Morphology, Roughness, Topography",

author = "J. Lahtinen and P. Kantola and S. Jaatinen and K. Habermehl-Cwirzen and P. Salo and J. Vuorinen and M. Lindroos and K. Pussi and A.P. Seitsonen",

year = "2005",

month = dec,

doi = "10.1016/j.susc.2005.09.042",

language = "English",

volume = "599",

pages = "113--121",

journal = "Surface Science",

issn = "0039-6028",

publisher = "Elsevier B.V.",

number = "1-3",

}

TY - JOUR

T1 - LEED and DFT investigation on the (2×2)-S overlayer on Co(0001)

AU - Lahtinen, J.

AU - Kantola, P.

AU - Jaatinen, S.

AU - Habermehl-Cwirzen, K.

AU - Salo, P.

AU - Vuorinen, J.

AU - Lindroos, M.

AU - Pussi, K.

AU - Seitsonen, A.P.

PY - 2005/12

Y1 - 2005/12

N2 - The geometric surface structure of a (2 × 2)-S layer formed by adsorption of hydrogen sulfide at 185 K on the Co(0 0 0 1) surface has been determined by low energy electron diffraction (LEED) experiments and density-functional theory (DFT) calculations. The favored atomic configuration consists of sulfur atoms residing at the fcc-hollow sites with S–Co distance of 2.2 ± 0.1 Å. Buckling in the first layer is negligible and the three nearest-neighbor Co atoms below the S atom are symmetrically moved by 0.05 ± 0.09 Å along the surface away from the S atom. The DFT calculations confirm the hollow-site adsorption and give further information on the electronic structure of the system.

AB - The geometric surface structure of a (2 × 2)-S layer formed by adsorption of hydrogen sulfide at 185 K on the Co(0 0 0 1) surface has been determined by low energy electron diffraction (LEED) experiments and density-functional theory (DFT) calculations. The favored atomic configuration consists of sulfur atoms residing at the fcc-hollow sites with S–Co distance of 2.2 ± 0.1 Å. Buckling in the first layer is negligible and the three nearest-neighbor Co atoms below the S atom are symmetrically moved by 0.05 ± 0.09 Å along the surface away from the S atom. The DFT calculations confirm the hollow-site adsorption and give further information on the electronic structure of the system.

KW - Adsorption

KW - Cobalt

KW - Density functional calculations

KW - DFT

KW - Low energy electron diffraction (LEED)

KW - Sulfur

KW - Surface structure

KW - Morphology

KW - Roughness

KW - Topography

U2 - 10.1016/j.susc.2005.09.042

DO - 10.1016/j.susc.2005.09.042

M3 - Article

SN - 0039-6028

VL - 599

SP - 113

EP - 121

JO - Surface Science

JF - Surface Science

IS - 1-3

ER -

LEED and DFT investigation on the (2×2)-S overlayer on Co(0001)

Abstract

Keywords

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