Structure and apparent topography of TiO2 (110) surfaces

Дата и время публикации : 1997-05-25T15:36:27Z

Авторы публикации и институты :
Kwok-On Ng (Department of Physics and Astronomy, Rutgers University)
David Vanderbilt (Department of Physics and Astronomy, Rutgers University)

Ссылка на журнал-издание: Ссылка на журнал-издание не найдена
Коментарии к cтатье: 6 pages, two-column style with 5 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#ng_tio2
Первичная категория: cond-mat.mtrl-sci

Все категории : cond-mat.mtrl-sci

Краткий обзор статьи: We present self-consistent ab-initio total-energy and electronic-structure calculations on stoichiometric and non-stoichiometric TiO2 (110) surfaces. Scanning tunneling microscopy (STM) topographs are simulated by calculating the local electronic density of states over an energy window appropriate for the experimental positive-bias conditions. We find that under these conditions the STM tends to image the undercoordinated Ti atoms, in spite of the physical protrusion of the O atoms, giving an apparent reversal of topographic contrast on the stoichiometric 1×1 or missing-row 2×1 surface. We also show that both the interpretation of STM images and the direct comparison of surface energies favor an added-row structure over the missing-row structure for the oxygen-deficient 2×1 surface.

Category: Physics