Table 2

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

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

Open Data