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Stability of small clusters on the basis of structural and electronic properties: A density functional approach
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10.1063/1.2806993
/content/aip/journal/jcp/127/24/10.1063/1.2806993
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/24/10.1063/1.2806993

Figures

Image of FIG. 1.
FIG. 1.

Optimized structures for the most stable geometries of (a) neutral, (b) cationic, and (c) anionic palladium clusters.

Image of FIG. 2.
FIG. 2.

Variation of average bond lengths (Å) with cluster size for the most stable palladium clusters.

Image of FIG. 3.
FIG. 3.

Binding energies per atom in eV for the most stable palladium clusters as a function of cluster size.

Image of FIG. 4.
FIG. 4.

Binding energies per atom vs for the neutral, cationic, and anionic clusters.

Image of FIG. 5.
FIG. 5.

The stability function for the most stable palladium clusters as a function of cluster size.

Image of FIG. 6.
FIG. 6.

Bond dissociation energies in eV vs cluster size for the most stable palladium clusters.

Image of FIG. 7.
FIG. 7.

Variation of ionization potential and electron affinity in eV as a function of cluster size for the most stable palladium clusters.

Image of FIG. 8.
FIG. 8.

HOMO-LUMO gaps in eV of the most stable palladium clusters as a function of cluster size.

Image of FIG. 9.
FIG. 9.

Global hardness vs cluster size for the most stable palladium clusters.

Tables

Generic image for table
Table I.

Average bond lengths (Å) of the most stable clusters as a function of cluster size.

Generic image for table
Table II.

Binding energies (BEs) per atom in eV of neutral, cationic, and anionic palladium clusters.

Generic image for table
Table III.

The stability function for the most stable palladium clusters as a function of cluster size.

Generic image for table
Table IV.

Fragmentation energies (in eV) of neutral palladium clusters.

Generic image for table
Table V.

Fragmentation energies (in eV) of cationic palladium clusters.

Generic image for table
Table VI.

Fragmentation energies (in eV) of anionic palladium clusters.

Generic image for table
Table VII.

Ionization potentials and electron affinities in eV for all palladium clusters.

Generic image for table
Table VIII.

Dipole moments (in D) of the most stable clusters as a function of cluster size.

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/content/aip/journal/jcp/127/24/10.1063/1.2806993
2007-12-26
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Stability of small Pdn(n=1–7) clusters on the basis of structural and electronic properties: A density functional approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/24/10.1063/1.2806993
10.1063/1.2806993
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