Table 1

The interaction energies (Eint) and the equilibrium distances (d0) 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)

Geometry

PBEa

PBE-D2

d0 (Å)

Eint (meV)

d0 (Å)

Eint (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


aData taken from Ref. [15].

Böttcher et al. Nanoscale Research Letters 2011 6:214   doi:10.1186/1556-276X-6-214

Open Data