Journal of Nanomaterials / 2015 / Article / Tab 2

Research Article

Highly Sensitive CO Gas Sensor from Defective Graphene: Role of van der Waals Interactions

Table 2

Comparison of the calculated adsorption energy ( in eV) and equilibrium molecule-substrate distance ( in Å) at sites h and l of graphene and defective graphene, respectively, between different vdW functionals.

Methods
hl

PBE + vdW −0.11 2.88 −2.15 1.33
DFT-D2 −0.09 2.87 −2.25 1.33
DFT-D3 −0.10 2.92 −2.17 1.33
vdW-DF −0.14 3.02 −1.80 1.33
optB88-vdW −0.11 2.77 −2.04 1.33
optPBE-vdW −0.16 2.93 −2.01 1.33