Figure 3: Simulated photoelectron spectra of metalloborospherenes MB44− (M = Li, Na, and K) based on PBE0 functional with 6–311 + G* basis set. | Scientific Reports

Figure 3: Simulated photoelectron spectra of metalloborospherenes MB44− (M = Li, Na, and K) based on PBE0 functional with 6–311 + G* basis set.

From: Structures, stabilities and spectral properties of borospherene B44− and metalloborospherenes MB440/− (M = Li, Na, and K)

Figure 3

(a): Cs Li&B44− (I), (b): C1 Li&B44− (IV), (c): Cs Na&B44− (I), (d): C1 Na&B44− (IV), (e): C2v Na@B44− (I), (f): C2 Na@B44− (IV), (g): Cs K&B44− (I), (h): C1 K&B44− (IV), (i): C2v K@B44− (I), (j): C2 K@B44− (IV). The simulations were done by fitting the distributions of calculated vertical detachment energies at the PBE0 level with unit-area Gaussian functions of 0.05 eV half-width.

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