. 2021 Nov 4;6(45):30442–30450. doi: 10.1021/acsomega.1c03740

Table 1. Lowest Frequencies, Average Binding Energy, Charges on the Doped Atom, Dipole Moments (μ), and Mayer Bond Orders between Doped Metal Atoms and B Atoms of MB₂₄ (M = Sc, V, and Mn).

	lowest frequencies/cm^–1	average binding energy/eV	charges on doped atom	μ/debye	Mayer bond order between doped atom M and B atom
ScB₂₄	156	5.31	0.50	0	0.14–0.19
VB₂₄	73	5.39	0.80	0	0.17–0.22
MnB₂₄	135	5.31	0.97	0.1	0.08–0.24

Table 1. Lowest Frequencies, Average Binding Energy, Charges on the Doped Atom, Dipole Moments (μ), and Mayer Bond Orders between Doped Metal Atoms and B Atoms of MB24 (M = Sc, V, and Mn).