Table 1 The interaction energies (E int) and the equilibrium distances (d 0) between H2O and the surface of the freestanding graphene layer as obtained for the six selected geometries at DFT level with standard PBE functional and when including dispersion correction (PBE-D2)
From: Graphene on ferromagnetic surfaces and its functionalization with water and ammonia
Geometry | PBEa | PBE-D2 | ||
|---|---|---|---|---|
d 0 (Å) | E int (meV) | d 0 (Å) | E int (meV) | |
C_DOWN | 4.02 | 19 | 2.60 | 139 |
C_UP | 3.69 | 20 | 3.07 | 83 |
B_DOWN | 4.05 | 18 | 2.67 | 129 |
B_UP | 3.70 | 18 | 3.17 | 77 |
T_DOWN | 4.05 | 19 | 2.64 | 127 |
T_UP | 3.70 | 19 | 3.18 | 75 |