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 languageEnglish (US)
Pages (from-to)18203-18209
Number of pages7
JournalJournal of Physical Chemistry C
Volume119
Issue number32
DOIs
StatePublished - Jul 23 2015

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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