| Autor: |
Kru¨ger, Sven, Vent, Stefan, No¨rtemann, Folke, Staufer, Markus, Ro¨sch, Notker |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; Aug2001, Vol. 115 Issue 5, p2082, 6p, 1 Diagram, 3 Charts, 2 Graphs |
| Abstrakt: |
For a series of clusters Pd[sub n] (n=4–309) the average metal–metal bond distance has been determined with an accurate all-electron density functional approach. In contrast to experimental data on supported or ligand stabilized palladium clusters, bond lengths of gas-phase Pd clusters are calculated to increase with size, exhibiting remarkably linear scaling with the average coordination number. To achieve good agreement of extrapolated nearest-neighbor distances with EXAFS data and the experimental bulk value, relativistic effects have to be taken into account in the electronic structure calculations. For the example of Pd[sub 55]O[sub 20], the effect of surface oxidation has been examined, indicating a strong increase of the nearest-neighbor distance. © 2001 American Institute of Physics. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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