Figure 2: Simulated photoelectron spectra for the 5 isomers of B44− based on PBE0 functional with 6–311 + G* basis set. | Scientific Reports

Figure 2: Simulated photoelectron spectra for the 5 isomers of B44− 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 2

(a): C2v B44− (I), (b): C1 B44− (II), (c): C1 B44− (III), (d): C2 B44− (IV), (e): C1 B44− (V). 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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