For a series of clusters Pdn (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 Pd55O20, the effect of surface oxidation has been
examined, indicating a strong increase of the nearest-neighbor distance.
%0 Journal Article
%1 Kruger2001
%A Kruger, Sven
%A Vent, Stefan
%A Nortemann, Folke
%A Staufer, Markus
%A R�sch, Notker
%D 2001
%I AIP
%J The Journal of Chemical Physics
%K bond clusters; compounds; contraction, density functional lengths; metal palladium particle, science surface theory;
%N 5
%P 2082-2087
%R 10.1063/1.1383985
%T The average bond length in Pd clusters Pdsub n, n = 4--309: A density-functional
case study on the scaling of cluster properties
%U http://link.aip.org/link/?JCP/115/2082/1
%V 115
%X For a series of clusters Pdn (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 Pd55O20, the effect of surface oxidation has been
examined, indicating a strong increase of the nearest-neighbor distance.
@article{Kruger2001,
abstract = {For a series of clusters Pdn (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 Pd55O20, the effect of surface oxidation has been
examined, indicating a strong increase of the nearest-neighbor distance.},
added-at = {2009-10-30T10:04:05.000+0100},
author = {Kruger, Sven and Vent, Stefan and Nortemann, Folke and Staufer, Markus and R�sch, Notker},
biburl = {https://www.bibsonomy.org/bibtex/2f9e13704e1ef7ba87abfe25157e46f12/jfischer},
doi = {10.1063/1.1383985},
interhash = {c0f053ceeb75ad74702d2f49036b4ad7},
intrahash = {f9e13704e1ef7ba87abfe25157e46f12},
journal = {The Journal of Chemical Physics},
keywords = {bond clusters; compounds; contraction, density functional lengths; metal palladium particle, science surface theory;},
number = 5,
pages = {2082-2087},
publisher = {AIP},
timestamp = {2009-10-30T10:04:15.000+0100},
title = {The average bond length in Pd clusters Pd[sub n], n = 4--309: A density-functional
case study on the scaling of cluster properties},
url = {http://link.aip.org/link/?JCP/115/2082/1},
volume = 115,
year = 2001
}