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Structural evolution and stabilities of neutral and anionic clusters of lead sulfide: Joint anion photoelectron and computational studies
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10.1063/1.3635406
/content/aip/journal/jcp/135/13/10.1063/1.3635406
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/13/10.1063/1.3635406

Figures

Image of FIG. 1.
FIG. 1.

The 488 nm photoelectron spectra of the stoichiometric lead sulfide cluster anion series, (PbS) n (n = 1–10).

Image of FIG. 2.
FIG. 2.

The lowest energy and higher energy isomers of neutral (PbS) n (n = 1–10) clusters. The yellow spheres represent S atoms and the grey ones represent Pb atoms. The bond lengths are given in Å. The relative energy is calculated with respect to the lowest energy structure.

Image of FIG. 3.
FIG. 3.

The lowest energy and higher energy isomers of anionic (PbS) n (n = 1–10) clusters. The yellow spheres represent S atoms and the grey ones represent Pb atoms. The bond lengths are given in Å. The relative energy is calculated with respect to the lowest energy structure.

Image of FIG. 4.
FIG. 4.

The lowest energy and higher energy isomers of neutral (PbS) n (n = 11–13) clusters. The yellow spheres represent S atoms and the grey ones represent Pb atoms. The bond lengths are given in Å. The relative energy is calculated with respect to the lowest energy structure.

Image of FIG. 5.
FIG. 5.

The lowest energy and low-lying isomers of neutral (PbS) n (n = 14–15) clusters. The yellow spheres represent S atoms and the grey ones represent Pb atoms. The bond lengths are given in Å. The relative energy is calculated with respect to the lowest energy structure.

Image of FIG. 6.
FIG. 6.

HOMO–LUMO gap (in eV) of neutral (PbS) n (n = 1–15) clusters as a function of n, the number of PbS units.

Image of FIG. 7.
FIG. 7.

E b , the binding energy per PbS unit of neutral (PbS) n (n = 1–15) clusters (from Eq. (1)) as a function of n, the number of PbS units.

Image of FIG. 8.
FIG. 8.

Fragmentation energies of neutral (PbS) n (n = 1–15) clusters into different fragmentation paths (from Eqs. (2)–(4)) as a function of n, the number of PbS units.

Tables

Generic image for table
Table I.

Comparison of various functional forms and different basis functions on (PbS)6 . The relative energy (ΔE), VDE, and ADE (in eV) for two isomers (6a and 6b) along with the experimental values are also given.

Generic image for table
Table II.

The measured and calculated adiabatic detachment energy and vertical detachment energy of (PbS) n (n = 1–10) clusters.

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/content/aip/journal/jcp/135/13/10.1063/1.3635406
2011-10-06
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structural evolution and stabilities of neutral and anionic clusters of lead sulfide: Joint anion photoelectron and computational studies
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/13/10.1063/1.3635406
10.1063/1.3635406
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