Fig. 4: Electronic structures of the single water molecule on the electrified Au and graphene surfaces. | npj Computational Materials

Fig. 4: Electronic structures of the single water molecule on the electrified Au and graphene surfaces.

From: Ab initio theory of the nonequilibrium adsorption energy

Fig. 4

The PDOS of water in the (a) flat and (b) H-down configurations on Au (top panels) and graphene (down panels) calculated at Φ = −2.0 V (left panes) and +2.0 V (central panels). For reference, equilibrium PDOS are shown together (shaded curves). Cyan and orange left triangles indicate the HOMO and HOMO−1 states of the water molecule, respectively. In each case, the corresponding equilibrium HOMO (top) and HOMO-1 (bottom) LDOS extracted from the energy window of [−0.1 eV, +0.1 eV] are shown on the right with the isosurface level of 0.01 states·Å−3eV−1.

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