Figure 5: Predicted infrared spectra of metalloborospherenes MB440/− (M = Li, Na, and K) based on PBE0 functional with 6–311 + G* basis set. | Scientific Reports

Figure 5: Predicted infrared spectra of metalloborospherenes MB440/− (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 5

(a): Cs Li&B44 (I), (b):Cs Li&B44− (I), (c): Cs Na&B44 (I), (d): Cs Na&B44− (I), (e): C2v Na@B44 (I), (f): C2v Na@B44− (I), (g): Cs K&B44 (I), (h): Cs K&B44− (I), (i): C2v K@B44 (I), (j): C2v K@B44− (I), (k): C1 Li&B44 (IV), (l):C1 Li&B44− (IV), (m): C1 Na&B44 (IV), (n): C1 Na&B44− (IV), (o): C2 Na@B44 (IV), (p): C2 Na@B44− (IV), (q): C1 K&B44 (IV), (r): C1 K&B44− (IV), (s): C2 K@B44 (IV), (t): C2 K@B44− (IV).

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