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On the structures and bonding in boron-gold alloy clusters: B6Au n and B6Au n (n = 1−3)
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Image of FIG. 1.
FIG. 1.

Photoelectron spectra of B6Au at (a) 355 nm (3.496 eV), (b) 266 nm (4.661 eV), and (c) 193 nm (6.424 eV). The vertical lines represent vibrational structures.

Image of FIG. 2.
FIG. 2.

Photoelectron spectra of B6Au2 at (a) 355 nm, (b) 266 nm, and (c) 193 nm. The vertical lines represent vibrational structures. The minor peak at 2.74 eV is assigned to a hot band transition.

Image of FIG. 3.
FIG. 3.

Photoelectron spectra of B6Au3 at (a) 266 nm and (b) 193 nm.

Image of FIG. 4.
FIG. 4.

Optimized anion global-minimum structures (13) for B6Au n (n = 1−3) clusters and their corresponding neutral structures (46) at the PBE/Au/SDD/B/6-311++G(d,p) level. The B−Au bond distances are labeled.

Image of FIG. 5.
FIG. 5.

Pictures of selected molecular orbitals for the global-minimum structures of B6Au n (n = 1−3). These include orbitals that are responsible for the delocalized π and σ bonding and the terminal and bridging B−Au bonds.


Generic image for table
Table I.

Experimental adiabatic and vertical detachment energies (ADEs and VDEs; in eV) and vibrational frequencies (in cm−1) from the photoelectron spectra of B6Au n (n = 1−3), as compared to the calculated ADEs and VDEs.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the structures and bonding in boron-gold alloy clusters: B6Aun− and B6Aun (n = 1−3)