ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
LCGTO-VWN-MP calculations have been performed for PdH, Pd3H, and for a series of Pd10H clusters representing hydrogen chemisorbed on a (111) surface and at various sites along a diffusion path through the cluster. The calculated chemisorption geometry (over a threefold site) has a Pd—H distance of 1.72 Å, slightly longer than that proposed by Eberhardt et al. (1.69 Å) on the basis of comparison of photoemission data with slab calculations. Agreement with known energy differences is very good: We find the chemisorption site 0.25 eV (exp. 0.26) more stable than the most stable (octahedral) bulk site. The top of the diffusion barrier, a triangular site, is calculated 0.34 eV (exp. 0.23) above the octahedral site. All the sites have a split-off state of Pd d, H s character below the d bands, indicating that the ‘invisible’ state of H/Pd(111) recently (not) observed in UPS cannot straightforwardly be attributed to hydrogen incorporation at sites such as these.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290437
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