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The structures of neutral transition metal doped silicon clusters, Si n X (n = 6−9; X = V, Mn)
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10.1063/1.4803871
/content/aip/journal/jcp/138/19/10.1063/1.4803871
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4803871

Figures

Image of FIG. 1.
FIG. 1.

Typical mass spectra of neutral SiV (a) and SiMn (b) ( = 4−15) clusters, post-ionized by 7.87 eV photons. The extension channel of the cluster source is held at a constant temperature of 90 K. The gridlines coincide with the bare Si clusters. The red and blue lines mark the positions of the Si ( = V, Mn) clusters and their Xe complexes, respectively. The xenon complexes are produced by addition of a small fraction of isotopically enriched Xe atoms to the He carrier gas (0.6% and 2% for SiV and SiMn, respectively).

Image of FIG. 2.
FIG. 2.

IR-MPD spectra (upper traces) of SiV·Xe complexes ( = 6−9) and the corresponding calculated vibrational spectra of the xenon complexes of the lowest-energy isomers (lower traces). The assigned geometries are presented as insets. The experimental data points (red crosses) are overlaid with a three-point running average. The computed infrared spectra are calculated at the B3P86/6-311+G(d) level.

Image of FIG. 3.
FIG. 3.

IR-MPD spectra (upper traces) of SiMn·Xe complexes ( = 6, 8, 9) and the corresponding calculated vibrational spectra of the xenon complexes of the lowest-energy isomers (lower traces). For SiMn, the second lowest-lying isomer is also presented. The geometries are shown as insets next to their corresponding computed vibrational spectra. The experimental data points (red crosses) are overlaid with a three-point running average. The computed infrared spectra are calculated at the B3P86/6-311+G(d) level.

Image of FIG. 4.
FIG. 4.

An overview of the frontier molecular α-orbitals of SiV and SiV. The geometry of the clusters is shown in Figure 5 .

Image of FIG. 5.
FIG. 5.

Overview of the assigned structures of neutral and cationic clusters Si ( = 6−9; = V, Mn). The structure presented for SiMn corresponds to the calculated lowest-energy isomer. The structures of the cationic SiV and SiMn are taken from Refs. and , respectively. The Si atoms numbering is used in the discussion on the influence of the charge state.

Tables

Generic image for table
Table I.

Local atomic charges (in ) and local spin magnetic moment (in μ) on the dopant atom for the Si ( = 6−9; = V, Mn) structures shown in Figure 5 using natural population analysis. HOMO-LUMO gaps (in eV) calculated at the B3P86/6-311+G(d) level of theory are also given.

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/content/aip/journal/jcp/138/19/10.1063/1.4803871
2013-05-15
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The structures of neutral transition metal doped silicon clusters, SinX (n = 6−9; X = V, Mn)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/19/10.1063/1.4803871
10.1063/1.4803871
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