Figure 5
Computed electrostatic potential isosurface for a graphene sheet fragment derivatized at its edge with COO−.
The semiempirical quantum chemical calculation was performed using the PM3 method with a graphene fragment containing 240 atoms. The plotted purple isosurface, enclosing the COO− group, shows the boundary of the region in which there is a negative potential value exceeding 0.06 e/a0.
