Figure 5

Electronic structure of the H absorbed Mo₂C. Density of states of (a) the H absorbed Mo₂C and (b) the H absorbed Mo₂C on the Ag substrate. Shaded gray is the total density of state and blue line is the projected density of state onto the absorbed H atom, which is rescaled by multiplying by factors of 50 in (a) and 250 in (b). Fermi level is set to zero. In (b), shaded sky blue is the projected density of state onto the Ag substrate. (c) Schematics of the formation of the H bonding level. The filled gray represents the Mo d-bands and Fermi level is denoted by the red dotted line. The level interaction between the Mo d-orbital and H s-orbital form the bonding level around -5 eV in (a), which is dispersive also by interaction with other levels.