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Structural changes of Pd13 upon charging and oxidation/reduction
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10.1063/1.3692612
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Affiliations:
1 Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000, USA
2 Departamento de Química, Cinvestav, Avenida Instituto Politécnico Nacional 2508, A.P. 14-740, Mexico D.F. 07000, Mexico
a) Electronic mail: jureveles@vcu.edu.
b) Electronic mail: snkhanna@vcu.edu.
J. Chem. Phys. 136, 114505 (2012)
/content/aip/journal/jcp/136/11/10.1063/1.3692612
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/11/10.1063/1.3692612

## Figures

FIG. 1.

Topology of optimized Pd13 (+/−) and Pd13O2 isomers. The two Pd layers that form the C s and C 3v isomers are marked in blue and yellow color. The oxygen atoms are marked in red.

FIG. 2.

One-electron energy levels and electron charge density of the 9I h and 7 C s Pd13 neutral clusters. The continuous black and blue lines correspond, respectively, to the doubly and single occupied levels, whereas the dotted lines correspond to the unoccupied levels. The degeneracy of the P and D orbitals is marked. The angular momentum is marked and the delocalized P orbitals are highligthted on yellow. The optimized geometries are also shown where the green oval marks the most stable isomer.

FIG. 3.

One-electron energy levels and electron charge density of the 10I h and 6 C s cationic Pd13 + clusters. See caption of Figure 2.

FIG. 4.

One-electron energy levels and electron charge density of the 8I h and 6 C s anionic Pd13 clusters. See caption of Figure 2.

FIG. 5.

One-electron energy levels and electron charge density of the Pd13(9 ∼I h ), 3O, and Pd13O2(3 ∼I h ) neutral species. See caption of Figure 2. The oxygen atoms are marked in red.

FIG. 6.

One-electron energy levels and electron charge density of the Pd13(7 C s ), 3O, and Pd13O2(3 C s ) neutral species. See caption of Figure 2. The oxygen atoms are marked in red.

FIG. 7.

Structural oscillations in Pd13 during an oxidation/reduction process.

## Tables

Table I.

Relative energies for the relevant multiplicities (m) of the C s and C 3v bi-layer clusters, and the distorted icosahedral (∼I h ) neutral and cationic Pd13 + clusters with respect to the, respectively, neutral 7 C s and cationic 6 C s ground states in meV.

Table II.

Relative energies for the relevant multiplicities (m) of the C s and C 3v bi-layer clusters, and the distorted icosahedral (∼I h ) anionic Pd13 clusters with respect to the 8I h ground state in meV.

Table III.

Relative energies for the relevant multiplicities of the C s and C 3v bi-layer clusters, and the distorted icosahedral (∼I h ) neutral Pd13O2 clusters with respect to the 3I h ground state in meV.

/content/aip/journal/jcp/136/11/10.1063/1.3692612
2012-03-15
2014-04-21

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