Adsorption site, core level shifts and charge transfer on the Pd(111)-I(root 3 x root 3) surface
2006 (English)In: Surface Science, ISSN 0039-6028, E-ISSN 1879-2758, Vol. 600, no 15, 3093-3098 p.Article in journal (Refereed) Published
We use core level photoelectron spectroscopy and density functional theory (DFT) to investigate the iodine-induced Pd(1 1 1)-I(root 3 x root 3) structure formed at 1/3 NIL coverage. From the calculations we find that iodine adsorbs preferentially in the fcc hollow site. The calculated equilibrium distance is 2.06 angstrom and the adsorption energy is 68 kcal/mol, compared to 2.45 angstrom and 54 kcal/mol in the atop position. The adsorption energy difference between fcc and hcp hollows is 1.7 kcal/mol. Calculated Pd 3d surface core level shift on clean Pd(1 1 1) is 0.30 eV to lower binding energy, in excellent agreement with our experimental findings (0.28-0.29 eV). On the Pd(1 1 1)-I(root 3 x root 3) we find no Pd 3d surface core level shift, neither experimentally nor, theoretically. Calculated charge transfer for the fcc site, determined from the Hirshfeld partitioning method, suggests that the iodine atom remains almost neutral upon adsorption.
Place, publisher, year, edition, pages
2006. Vol. 600, no 15, 3093-3098 p.
soft X-ray photoelectron spectroscopy, density functional theory, chemisorption, surface structure, iodine, palladium, low index single crystal surfaces, iodine, photoemission, arylation, pd(111), pd(100), pt(111), olefins
Other Physics Topics
IdentifiersURN: urn:nbn:se:kth:diva-15909DOI: 10.1016/j.susc.2006.06.003ISI: 000239649100022OAI: oai:DiVA.org:kth-15909DiVA: diva2:333951
QC 20100525 QC 201112062010-08-052010-08-052011-12-06Bibliographically approved