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Gold as hydrogen: Structural and electronic properties and chemical bonding in and comparisons to
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10.1063/1.2216707
/content/aip/journal/jcp/125/13/10.1063/1.2216707
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2216707

Figures

Image of FIG. 1.
FIG. 1.

Photoelectron spectra of at (a) and (b) .

Image of FIG. 2.
FIG. 2.

Optimized structures for (1–6) at the B3LYP level of theory. Bond lengths are given in Å and the relative energies in eV. The gray balls are Si and the empty balls are Au.

Image of FIG. 3.
FIG. 3.

Optimized structures for (7–12) at the B3LYP level of theory. Bond lengths are given in Å and the relative energies in eV. The gray balls are Si and the empty balls are Au.

Image of FIG. 4.
FIG. 4.

Optimized structures for (13–18) at the B3LYP level of theory. Bond lengths are given in Å and the relative energies in eV. The gray balls are Si and the empty balls are Au.

Image of FIG. 5.
FIG. 5.

Valence molecular orbital pictures of the three lowest energy isomers of . (a) isomer 1, (b) isomer 2, and (c) isomer 3.

Image of FIG. 6.
FIG. 6.

Schematic valence bond description of the three lowest isomers (1–3) of .

Image of FIG. 7.
FIG. 7.

Schematic presentation of the three lowest energy isomers (19–21) of .

Image of FIG. 8.
FIG. 8.

Comparison of the valence molecular orbitals of the most stable structures of and in symmetry.

Tables

Generic image for table
Table I.

Experimental vertical detachment energies (VDEs) of and comparison with calculated VDEs for the three low-lying isomers of (1–3) at B3LYP level. All energy values are given in eV. The calculated ADEs for isomers 1, 2, and 3 are 2.74, 2.80, and , respectively.

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/content/aip/journal/jcp/125/13/10.1063/1.2216707
2006-10-04
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Gold as hydrogen: Structural and electronic properties and chemical bonding in Si3Au3+∕0∕− and comparisons to Si3H3+∕0∕−
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2216707
10.1063/1.2216707
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