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Simulating the photoelectron spectra of rare-gas clusters
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10.1063/1.1931527
/content/aip/journal/jcp/122/24/10.1063/1.1931527
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/24/10.1063/1.1931527

Figures

Image of FIG. 1.
FIG. 1.

Schematic of orientational averaging procedure of Eqs. (8) and (9) for nearly spherical clusters: (a) ; (b) .

Image of FIG. 2.
FIG. 2.

Raw polarization energy histograms for Xe clusters for four sizes. The energy zero is shifted to the experimental value of the atomic Xe peak. The bulk peak shifts to lower binding energies with increasing size. Likewise, the bulk peak grows in size in accordance with the square-cube law. A typical uncertainty is shown on the histogram.

Image of FIG. 3.
FIG. 3.

Creation of a simulated spectrum (here ) proceeds by generating a “raw” polarization emergy histogram as in (a) In (b) the effect of broadening is displayed, while (c) displays the final spectrum that is both screened (with ) and broadened.

Image of FIG. 4.
FIG. 4.

Top panel: comparison of simulated Ar photoelectron spectra for two values of effective electron mean free path for with experimental argon spectrum for . Bottom panel: comparison of simulated Xe photoelectron spectra for with experimental xenon spectrum for (we used the Digitizeit program (Ref. 38) in order to replot data from Figs. 3 and 5 of Ref. 13). Plots are normalized to the experimental bulk peak.

Image of FIG. 5.
FIG. 5.

Comparison of pure Xe experimental spectra with “best fit” simulated spectra using clusters of size equal to the mean size. Plots are normalized to the largest cluster peak.

Image of FIG. 6.
FIG. 6.

Comparison of pure Ar experimental spectra with best fit simulated spectra using clusters of size equal to the mean size. Plots are normalized to the largest cluster peak.

Image of FIG. 7.
FIG. 7.

Comparison of pure Ar experimental spectrum with best fit simulated spectra for quenched and unquenched (thermal) clusters. See text for details.

Image of FIG. 8.
FIG. 8.

Comparison of pure Xe spectrum with simulated spectra for and 500.

Image of FIG. 9.
FIG. 9.

Comparison of simulated spectra for equilibrated cluster and a close-packed cubic starting cluster. The splitting of the surface peak in the “cubic” model is due to the highly faceted nature of the cluster.

Tables

Generic image for table
Table I.

Equilibrium bond distances and well depths for the rare-gas pair potentials used in this work.

Generic image for table
Table II.

Predicted attenuation lengths for electrons in Ar and Xe clusters. IMFP refers to the inelastic mean free path values generated by the TPP-2M formula (Ref. 27) using the molar mass, material density, energy gap, and number of valence electrons as parameters. The column labeled EED refers to electron escape depths taken from the data in Ref. 13.

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/content/aip/journal/jcp/122/24/10.1063/1.1931527
2005-07-05
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Simulating the photoelectron spectra of rare-gas clusters
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/24/10.1063/1.1931527
10.1063/1.1931527
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