Journal of Nanomaterials / 2015 / Article / Tab 1

Research Article

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

Table 1

Adsorption energy ( in eV) and equilibrium molecule-substrate distance ( in Å) of the CO adsorbed on different sites.

Systems Structures LDA PBEPBE + vdW (TS)

CO on G a −0.10 3.01 0.03 3.14 −0.05 2.84
b −0.04 2.72a 0.04 2.97a −0.03 2.68a
c −0.08 2.82 0.02 3.22 −0.03 2.77
d −0.03 2.71a 0.05 2.85a −0.04 2.71a
e −0.08 2.61 0.06 2.85 −0.03 2.76
f −0.06 2.63a 0.07 2.72a 0.03 2.47a
g −0.11 2.86 0.04 3.10 −0.10 2.79
h −0.12 2.69 0.04 2.97 −0.11 2.88
i −0.12 2.83 0.03 3.09 −0.09 2.85
j −0.12 2.82 0.03 3.14 −0.10 2.91

CO on defective G k −0.36 2.90 −0.25 3.09 −0.32 2.63
l −2.75 1.32b −2.05 1.33b −2.15 1.33b

a refers to the distance between the O atom in CO and the C atom in graphene.
b refers to the shortest bond length.