The structure of the oxygen-induced c(6 × 2) reconstruction of V(1 1 0)

R. Koller; Wolfgang Bergermayer; Georg Kresse; C Konvicka; M. Schmid; Josef Redinger; Raimund Podloucky; Peter Varga

doi:10.1016/S0039-6028(02)01722-3

The structure of the oxygen-induced c(6 × 2) reconstruction of V(1 1 0)

R. Koller, Wolfgang Bergermayer, Georg Kresse, C Konvicka, M. Schmid, Josef Redinger, Raimund Podloucky, Peter Varga

Department of Physical Chemistry

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

The adsorption of 2.4 Langmuir oxygen on V(1 1 0) induces a c(6 × 2) reconstruction with an oxygen coverage of 0.5 ML. Its structure was determined using STM, quantitative LEED and ab initio density functional calculations in combination with molecular dynamics. Driven by the strong vanadium-oxygen bonding, the vanadium atoms at the surface are significantly rearranged compared to their bulk positions. The reconstructed geometry offers threefold and fourfold coordinated hollow sites, which are partially occupied by oxygen. The large set of structural data derived from LEED I-V analysis (RPe = 0.11) and ab initio calculations, as well as the experimental and simulated STM images agree well. Additionally the structure of clean V(1 1 0) was determined. Œ 2002 Elsevier Science B.V. All rights reserved.

Original language	English
Pages (from-to)	16-28
Number of pages	13
Journal	Surface Science
Volume	512
Issue number	1-2
DOIs	https://doi.org/10.1016/S0039-6028(02)01722-3
Publication status	Published - 2002

Austrian Fields of Science 2012

1030 Physics, Astronomy

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10.1016/S0039-6028(02)01722-3

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title = "The structure of the oxygen-induced c(6 × 2) reconstruction of V(1 1 0)",

abstract = "The adsorption of 2.4 Langmuir oxygen on V(1 1 0) induces a c(6 × 2) reconstruction with an oxygen coverage of 0.5 ML. Its structure was determined using STM, quantitative LEED and ab initio density functional calculations in combination with molecular dynamics. Driven by the strong vanadium-oxygen bonding, the vanadium atoms at the surface are significantly rearranged compared to their bulk positions. The reconstructed geometry offers threefold and fourfold coordinated hollow sites, which are partially occupied by oxygen. The large set of structural data derived from LEED I-V analysis (RPe = 0.11) and ab initio calculations, as well as the experimental and simulated STM images agree well. Additionally the structure of clean V(1 1 0) was determined. {\OE} 2002 Elsevier Science B.V. All rights reserved.",

author = "R. Koller and Wolfgang Bergermayer and Georg Kresse and C Konvicka and M. Schmid and Josef Redinger and Raimund Podloucky and Peter Varga",

note = "Zeitschrift: Surface Science DOI: 10.1016/S0039-6028(02)01722-3 Coden: SUSCA Affiliations: Institut f{\"u}r Allgemeine Physik, Technische Universit{\"a}t Wien, Wiedner Hauptstra{\ss}e 8-10, A-1040 Wien, Austria Adressen: Varga, P.; Institut f{\"u}r Allgemeine Physik; Technische Universit{\"a}t Wien; Wiedner Hauptstra{\ss}e 8-10 A-1040 Wien, Austria; email: [email protected] Import aus Scopus: 2-s2.0-0037142391 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter) 09.02.2010: Datenanforderung UNIVIS-DATEN-DAT.RA-2 (Import Sachbearbeiter)",

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doi = "10.1016/S0039-6028(02)01722-3",

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T1 - The structure of the oxygen-induced c(6 × 2) reconstruction of V(1 1 0)

AU - Koller, R.

AU - Bergermayer, Wolfgang

AU - Kresse, Georg

AU - Konvicka, C

AU - Schmid, M.

AU - Redinger, Josef

AU - Podloucky, Raimund

AU - Varga, Peter

N1 - Zeitschrift: Surface Science DOI: 10.1016/S0039-6028(02)01722-3 Coden: SUSCA Affiliations: Institut für Allgemeine Physik, Technische Universität Wien, Wiedner Hauptstraße 8-10, A-1040 Wien, Austria Adressen: Varga, P.; Institut für Allgemeine Physik; Technische Universität Wien; Wiedner Hauptstraße 8-10 A-1040 Wien, Austria; email: [email protected] Import aus Scopus: 2-s2.0-0037142391 22.10.2007: Datenanforderung 1935 (Import Sachbearbeiter) 22.10.2007: Datenanforderung 1936 (Import Sachbearbeiter) 09.02.2010: Datenanforderung UNIVIS-DATEN-DAT.RA-2 (Import Sachbearbeiter)

PY - 2002

Y1 - 2002

N2 - The adsorption of 2.4 Langmuir oxygen on V(1 1 0) induces a c(6 × 2) reconstruction with an oxygen coverage of 0.5 ML. Its structure was determined using STM, quantitative LEED and ab initio density functional calculations in combination with molecular dynamics. Driven by the strong vanadium-oxygen bonding, the vanadium atoms at the surface are significantly rearranged compared to their bulk positions. The reconstructed geometry offers threefold and fourfold coordinated hollow sites, which are partially occupied by oxygen. The large set of structural data derived from LEED I-V analysis (RPe = 0.11) and ab initio calculations, as well as the experimental and simulated STM images agree well. Additionally the structure of clean V(1 1 0) was determined. Œ 2002 Elsevier Science B.V. All rights reserved.

AB - The adsorption of 2.4 Langmuir oxygen on V(1 1 0) induces a c(6 × 2) reconstruction with an oxygen coverage of 0.5 ML. Its structure was determined using STM, quantitative LEED and ab initio density functional calculations in combination with molecular dynamics. Driven by the strong vanadium-oxygen bonding, the vanadium atoms at the surface are significantly rearranged compared to their bulk positions. The reconstructed geometry offers threefold and fourfold coordinated hollow sites, which are partially occupied by oxygen. The large set of structural data derived from LEED I-V analysis (RPe = 0.11) and ab initio calculations, as well as the experimental and simulated STM images agree well. Additionally the structure of clean V(1 1 0) was determined. Œ 2002 Elsevier Science B.V. All rights reserved.

U2 - 10.1016/S0039-6028(02)01722-3

DO - 10.1016/S0039-6028(02)01722-3

M3 - Article

SN - 0039-6028

VL - 512

SP - 16

EP - 28

JO - Surface Science

JF - Surface Science

IS - 1-2

ER -

The structure of the oxygen-induced c(6 × 2) reconstruction of V(1 1 0)

Abstract

Austrian Fields of Science 2012

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