. 2018 May 3;9(10):2703–2706. doi: 10.1021/acs.jpclett.8b01047

Table 1. Calculated Dissociation Energies of [Au_n(C₆₀)_m]^+/– Ions.

complex	dissociation products^a	dissociation energy/eV
[AuC₆₀]⁺	Au + C₆₀⁺	1.38
[Au₂C₆₀]⁺	Au₂ + C₆₀⁺	0.79
[Au₃C₆₀]⁺	Au₃⁺ + C₆₀	1.72
[Au(C₆₀)₂]⁺	AuC₆₀ + C₆₀⁺	1.47^b
[Au₂(C₆₀)₂]⁺	Au₂C₆₀ + C₆₀⁺	1.05^b
[AuC₆₀]⁻	Au + C₆₀^–	0.83
[Au₂C₆₀]⁻	Au₂ + C₆₀^–	0.98
[Au₃C₆₀]⁻	Au₃^– + C₆₀	0.49
[Au(C₆₀)₂]⁻	AuC₆₀ + C₆₀^–	0.83
[Au₂(C₆₀)₂]⁻	Au₂C₆₀ + C₆₀^–	0.51^b

Other dissociation products are possible (see the Supporting Information), but those listed in this column are the calculated lowest-energy dissociation channels.

Optimized structures with a few low-lying imaginary frequencies. In these cases, zero-point corrections were not taken into account.

Table 1. Calculated Dissociation Energies of [Aun(C60)m]+/– Ions.

Table 1. Calculated Dissociation Energies of [Au_n(C₆₀)_m]^+/– Ions.