Table 2 The interaction energies (E int) and the equilibrium distances (d 0) between H2O (NH3) and the graphene/Ni(111) substrate as obtained for the eight selected geometries at PBE-D2 level of theory
From: Graphene on ferromagnetic surfaces and its functionalization with water and ammonia
Geometry | System | |||
|---|---|---|---|---|
H 2 O/graphene/Ni(111) | NH 3 /graphene/Ni(111) | |||
d 0 (Å) | E int (meV) | d 0 (Å) | E int (meV) | |
C_DOWN | 2.55 | 123 | 3.19 | 127 |
C_UP | 3.03 | 64 | 2.93 | 143 |
B_DOWN | 2.64 | 111 | 3.21 | 124 |
B_UP | 3.11 | 58 | 2.95 | 141 |
T(C1)_DOWN | 2.63 | 110 | 3.12 | 123 |
T(C1)_UP | 3.14 | 56 | 2.89 | 148 |
T(C2)_DOWN | 2.62 | 111 | 3.12 | 125 |
T(C2)_UP | 3.13 | 58 | 2.91 | 146 |