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Observation of linear to planar structural transition in sulfur-doped gold clusters: Au x S (x = 2–5)
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10.1063/1.4802477
/content/aip/journal/jcp/138/17/10.1063/1.4802477
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802477

Figures

Image of FIG. 1.
FIG. 1.

The photoelectron spectra of AuS ( = 2–5) at 266 nm (4.661 eV) and 193 nm (6.424 eV).

Image of FIG. 2.
FIG. 2.

Optimized structures for the global minimum and low-lying isomers of AuS ( = 2–5) and the global minima of the neutrals. The relative energies are in eV for each structures at B3LYP /6-31++G** level for the anions.

Image of FIG. 3.
FIG. 3.

Comparison of the simulated spectra for the global minimum of AuS (a) and the nearest low-lying isomer (b) with the experimental spectrum (upper panel), at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31++G** level. The insets show the corresponding structures and relative energies for the two isomers.

Image of FIG. 4.
FIG. 4.

Comparison of the simulated spectra for the global minimum of AuS (a) and the nearest low-lying isomer (b) with the experimental spectrum (upper panel), at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31++G** level. The insets show the corresponding structures and relative energies for the two isomers.

Image of FIG. 5.
FIG. 5.

Comparison of the simulated spectra for the global minimum of AuS (a) and the nearest low-lying isomer (b) with the experimental spectrum (upper panel), at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31++G** level. The insets show the corresponding structures and relative energies for the two isomers.

Image of FIG. 6.
FIG. 6.

Comparison of the simulated spectrum for the global minimum of AuS with the experimental spectrum (upper panel), at the B3LYP/6-311++G(3df,3pd)//B3LYP/6-31++G** level.

Image of FIG. 7.
FIG. 7.

The top molecular orbital pictures for the global minima of AuS ( = 2–5).

Tables

Generic image for table
Table I.

Experimental adiabatic (ADE) and vertical (VDE) detachment energies for the main PES bands observed for AuS ( = 2–5) and the computed first ADE and VDE from the global minima. All energies are in eV.

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/content/aip/journal/jcp/138/17/10.1063/1.4802477
2013-05-02
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Observation of linear to planar structural transition in sulfur-doped gold clusters: AuxS− (x = 2–5)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802477
10.1063/1.4802477
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