Table 6 Table shows ICOHP values in the unit of eV for B-B and TM-H (transition metal-hydrogen) bonds in M2B2H4 (M=Sc, Y, V, Nb)

From: High-Tc 2D ambient BCS superconductors in hydrogenated transition-metal borides

2D materials

ICOHP (B:B) (eV)

ICOHP (TM:H) (eV)

Sc2B2H4

−7.87292

−2.20470

Y2B2H4

−6.72409

−2.41373

V2B2H4

−9.17732

−1.96256

Nb2B2H4

−7.75641

−2.29205

  1. More negative ICOHP values indicate stronger bonding interactions. The data show how hydrogenation affects the bonding characteristics, particularly the TM-H interactions that emerge upon hydrogen incorporation.
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