Energetics of Rutile TiO2 Vicinal Surfaces with <001> Steps from the Energy Density Method

Bora Lee; Dallas R. Trinkle

doi:10.1021/acs.jpcc.5b03623

Energetics of Rutile TiO₂ Vicinal Surfaces with <001> Steps from the Energy Density Method

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Abstract

Rutile TiO₂ vicinal surfaces with <001> steps are investigated using the energy density method (EDM) based on density functional theory. In this approach, EDM provides the energy for each atom so that we can determine the stability of different step configurations correctly. Even though the energy variation due to the step is localized around the step edge, the step-step interaction is long ranged. The finite-size effect in the step-step interaction is identified using EDM. The oxygen vacancy at the step edge explains the atomic structure of the step observed by STM.

Original language	English (US)
Pages (from-to)	18203-18209
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	32
DOIs	https://doi.org/10.1021/acs.jpcc.5b03623
State	Published - Jul 23 2015

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

Online availability

10.1021/acs.jpcc.5b03623

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Cite this

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abstract = "Rutile TiO2 vicinal surfaces with <001> steps are investigated using the energy density method (EDM) based on density functional theory. In this approach, EDM provides the energy for each atom so that we can determine the stability of different step configurations correctly. Even though the energy variation due to the step is localized around the step edge, the step-step interaction is long ranged. The finite-size effect in the step-step interaction is identified using EDM. The oxygen vacancy at the step edge explains the atomic structure of the step observed by STM.",

author = "Bora Lee and Trinkle, {Dallas R.}",

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AB - Rutile TiO2 vicinal surfaces with <001> steps are investigated using the energy density method (EDM) based on density functional theory. In this approach, EDM provides the energy for each atom so that we can determine the stability of different step configurations correctly. Even though the energy variation due to the step is localized around the step edge, the step-step interaction is long ranged. The finite-size effect in the step-step interaction is identified using EDM. The oxygen vacancy at the step edge explains the atomic structure of the step observed by STM.

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