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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