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.
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.
Photoelectron spectra of B6Au3 − at (a) 266 nm and (b) 193 nm.
Optimized anion global-minimum structures (1−3) for B6Au n − (n = 1−3) clusters and their corresponding neutral structures (4−6) at the PBE/Au/SDD/B/6-311++G(d,p) level. The B−Au bond distances are labeled.
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.
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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