Table 2 |
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|
The interaction energies (Eint) and the equilibrium distances (d0) between H2O (NH3) and the graphene/Ni(111) substrate as obtained for the eight selected geometries at PBE-D2 level of theory |
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|
Geometry |
System |
|||
|
|
||||
|
H2O/graphene/Ni(111) |
NH3/graphene/Ni(111) |
|||
|
|
||||
|
d0 (Å) |
Eint (meV) |
d0 (Å) |
Eint (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 |
|
|
||||
|
Böttcher et al. Nanoscale Research Letters 2011 6:214 doi:10.1186/1556-276X-6-214 |
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