Crystallographic structure and energetics of the Rh(100)-(3 x 1)-2O phase

Journal article
(Original article)


Publication Details

Author(s): Kißlinger T, Ferstl P, Schneider MA, Hammer L
Journal: Journal of Physics: Condensed Matter
Publisher: IOP PUBLISHING LTD
Publication year: 2017
Volume: 29
Journal issue: 36
ISSN: 0953-8984
eISSN: 1361-648X
Language: English


Abstract

In this study we investigate the crystallographic structure of the Rh(100)-(3 x 1)-2O phase by quantitative low energy electron diffraction (LEED) and scanning tunnelling microscopy as well as the energetics of the system applying density functional theory calculations (DFT). The (3 x 1) structure forms upon exposing the clean Rh(100) surface to 1200 L of oxygen at 520 K. A full-dynamical LEED intensity analysis (Pendry R-factor R = 0.095) reveals an oxygen-induced shifted row-reconstruction of the rhodium top layer where every third Rh-row is displaced by half a surface lattice parameter along the [011]-direction. There are two oxygen atoms within the unit cell which assume threefold coordinated sites on both sides of the shifted Rh-row with one bond to the shifted and two bonds to the unshifted rows. DFT calculations yield a total energy gain of 0.27 eV per oxygen atom compared to adsorption on the unreconstructed surface. This by far overcompensates the energetic penalty of 0.10 eV per oxygen atom for shifting the Rh-row and thus drives the substrate reconstruction. A coadsorption of oxygen at remaining regular sites of the substrate is not observed in experiment and is found to be energetically unfavorable.


FAU Authors / FAU Editors

Ferstl, Pascal
Lehrstuhl für Festkörperphysik
Hammer, Lutz Dr.
Lehrstuhl für Festkörperphysik
Kißlinger, Tilman
Lehrstuhl für Festkörperphysik
Schneider, M. Alexander Prof. Dr.
Professur für Experimentalphysik


How to cite

APA:
Kißlinger, T., Ferstl, P., Schneider, M.A., & Hammer, L. (2017). Crystallographic structure and energetics of the Rh(100)-(3 x 1)-2O phase. Journal of Physics: Condensed Matter, 29(36). https://dx.doi.org/10.1088/1361-648X/aa7db7

MLA:
Kißlinger, Tilman, et al. "Crystallographic structure and energetics of the Rh(100)-(3 x 1)-2O phase." Journal of Physics: Condensed Matter 29.36 (2017).

BibTeX: 

Last updated on 2018-14-08 at 17:08