A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

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Standard

A density functional theory study of atomic steps on stoichiometric rutile TiO2(110). / Stausholm-Møller, Jess; Kristoffersen, Henrik Ho̸gh; Martinez, Umberto; Hammer, Bjørk.

In: Journal of Chemical Physics, Vol. 139, No. 23, 21.11.2013, p. 234704.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Harvard

Stausholm-Møller, J, Kristoffersen, HH, Martinez, U & Hammer, B 2013, 'A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)', Journal of Chemical Physics, vol. 139, no. 23, pp. 234704. https://doi.org/10.1063/1.4840515

APA

Stausholm-Møller, J., Kristoffersen, H. H., Martinez, U., & Hammer, B. (2013). A density functional theory study of atomic steps on stoichiometric rutile TiO2(110). Journal of Chemical Physics, 139(23), 234704. https://doi.org/10.1063/1.4840515

CBE

Stausholm-Møller J, Kristoffersen HH, Martinez U, Hammer B. 2013. A density functional theory study of atomic steps on stoichiometric rutile TiO2(110). Journal of Chemical Physics. 139(23):234704. https://doi.org/10.1063/1.4840515

MLA

Stausholm-Møller, Jess et al. "A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)". Journal of Chemical Physics. 2013, 139(23). 234704. https://doi.org/10.1063/1.4840515

Vancouver

Stausholm-Møller J, Kristoffersen HH, Martinez U, Hammer B. A density functional theory study of atomic steps on stoichiometric rutile TiO2(110). Journal of Chemical Physics. 2013 Nov 21;139(23):234704. https://doi.org/10.1063/1.4840515

Author

Stausholm-Møller, Jess ; Kristoffersen, Henrik Ho̸gh ; Martinez, Umberto ; Hammer, Bjørk. / A density functional theory study of atomic steps on stoichiometric rutile TiO2(110). In: Journal of Chemical Physics. 2013 ; Vol. 139, No. 23. pp. 234704.

Bibtex

@article{85c1893edb1d4d25b6e0cd235bf1ae74,
title = "A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)",
abstract = "We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO2. Step structures running along the 〈001〉, 〈111〉, and 〈110〉 directions including bulk-terminations and possible reconstructions have been considered. A robust method for extracting surface and step energies of vicinal surfaces, where the surface energies converge slowly with respect to slab thickness, is outlined and used. Based on the calculated step energies a 2D Wulff-construction is presented from which it can be concluded that in equilibrium only oxygen terminated steps running along the 〈001〉 directions and reconstructed steps along the 〈111〉 directions should be present. Finally it is found that under conditions of stoichiometry the reconstructed 〈111〉 steps should be more than twice as abundant as oxygen terminated 〈001〉 steps.",
author = "Jess Stausholm-M{\o}ller and Kristoffersen, {Henrik Ho̸gh} and Umberto Martinez and Bj{\o}rk Hammer",
year = "2013",
month = "11",
day = "21",
doi = "10.1063/1.4840515",
language = "English",
volume = "139",
pages = "234704",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "AMER INST PHYSICS",
number = "23",

}

RIS

TY - JOUR

T1 - A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

AU - Stausholm-Møller, Jess

AU - Kristoffersen, Henrik Ho̸gh

AU - Martinez, Umberto

AU - Hammer, Bjørk

PY - 2013/11/21

Y1 - 2013/11/21

N2 - We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO2. Step structures running along the 〈001〉, 〈111〉, and 〈110〉 directions including bulk-terminations and possible reconstructions have been considered. A robust method for extracting surface and step energies of vicinal surfaces, where the surface energies converge slowly with respect to slab thickness, is outlined and used. Based on the calculated step energies a 2D Wulff-construction is presented from which it can be concluded that in equilibrium only oxygen terminated steps running along the 〈001〉 directions and reconstructed steps along the 〈111〉 directions should be present. Finally it is found that under conditions of stoichiometry the reconstructed 〈111〉 steps should be more than twice as abundant as oxygen terminated 〈001〉 steps.

AB - We present a detailed theoretical study of the energetics of stoichiometric steps on the (110) surface of rutile TiO2. Step structures running along the 〈001〉, 〈111〉, and 〈110〉 directions including bulk-terminations and possible reconstructions have been considered. A robust method for extracting surface and step energies of vicinal surfaces, where the surface energies converge slowly with respect to slab thickness, is outlined and used. Based on the calculated step energies a 2D Wulff-construction is presented from which it can be concluded that in equilibrium only oxygen terminated steps running along the 〈001〉 directions and reconstructed steps along the 〈111〉 directions should be present. Finally it is found that under conditions of stoichiometry the reconstructed 〈111〉 steps should be more than twice as abundant as oxygen terminated 〈001〉 steps.

U2 - 10.1063/1.4840515

DO - 10.1063/1.4840515

M3 - Journal article

C2 - 24359383

VL - 139

SP - 234704

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 23

ER -