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The structure and energetics of , , and
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10.1063/1.2884860
/content/aip/journal/jcp/128/14/10.1063/1.2884860
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2884860

Figures

Image of FIG. 1.
FIG. 1.

The ground-state geometrical configurations of and their ions for . Bond lengths are in Å; excess spin densities are in electrons.

Image of FIG. 2.
FIG. 2.

The ground-state geometrical configurations of and their ions for . Bond lengths are in Å; excess spin densities are in electrons.

Image of FIG. 3.
FIG. 3.

The ground-state geometrical configurations of and its ions along with the ground and lowest excited states of neutral and charged . Spin densities smaller than are not shown.

Image of FIG. 4.
FIG. 4.

The ground-state geometrical configurations of and their ions for and 13.

Image of FIG. 5.
FIG. 5.

The ground-state geometrical configurations of and . Their ions have similar geometrical structures.

Image of FIG. 6.
FIG. 6.

The GaAs loss energies for the neutral, anion, and cation series of . For the ions the lower to the two loss channels is plotted and the values for the clusters using the ECP have been shifted by the difference between the all-electron and ECP values for .

Image of FIG. 7.
FIG. 7.

The second differences for the GaAs loss energies for the neutral, anion, and cation series of . The values are computed using the values shown in Fig. 6.

Tables

Generic image for table
Table I.

Comparison of spectroscopic constants of ground-state GaAs, computed using all-electron and ECP approaches with experimental data.

Generic image for table
Table II.

Properties of neutral and charged clusters computed at the level for and ECP10MDF/cc-pVDZ-PP for level. The dipole moment is in Debye, is the static dipole polarizability per atom in , and are adiabatic and vertical electron affinities, and and are adiabatic and vertical ionization energies, in eV.

Generic image for table
Table III.

Computed GaAs loss energies in eV from the clusters.

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/content/aip/journal/jcp/128/14/10.1063/1.2884860
2008-04-14
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The structure and energetics of (GaAs)n, (GaAs)n−, and (GaAs)n+(n=2–15)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/14/10.1063/1.2884860
10.1063/1.2884860
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