Journalartikel

Jahr der Veröffentlichung: 2000

Seiten: 176-186

Zeitschrift: Surface Science

Bandnummer: 468

Heftnummer: 1-3

DOI Link: https://doi.org/10.1016/S0039-6028(00)00814-1

Verlag: Elsevier

Abstract: 

The surface structures of the (2x2)-O phase and the (O+CO) coadsorbate system on Pd(111) are determined by low energy electron diffraction (LEED) and density functional theory (DFT) calculations. To elucidate the energetics and electronic structure of the O Pd(111) system, we resort to state-of-the-art DFT calculations. In the (2x2)-O phase the oxygen atoms reside in fcc sites. The coadsorption of CO induces a compression of the (2x2)-O into the (3x3)R30 o -O overlayer as a consequence of the large difference in adsorption energy of CO in on-top and fcc sites (0.5eV). The local adsorption geometry of oxygen in the (3x3)R30 o -O phase is identical to that found for the (2x2)-O phase. DFT calculations give evidence that the CO molecules form a separate (3x3)R30 o phase rather than a mixed (O+CO) overlayer. The rather weak O Pd bonding is discussed in electronic terms by comparison with the related O Ru(0001) system.

Harvard-Zitierstil: Seitsonen, A., Kim, Y., Schwegmann, S. and Over, H. (2000) Comprehensive characterization of the (2x2)-O and the CO-induced (3x3)R30 o -O overlayers on Pd(111), Surface Science, 468(1-3), pp. 176-186. https://doi.org/10.1016/S0039-6028(00)00814-1

APA-Zitierstil: Seitsonen, A., Kim, Y., Schwegmann, S., & Over, H. (2000). Comprehensive characterization of the (2x2)-O and the CO-induced (3x3)R30 o -O overlayers on Pd(111). Surface Science. 468(1-3), 176-186. https://doi.org/10.1016/S0039-6028(00)00814-1