Carboxylated Capped Carbon Nanotubes Interacting with Nimesulide Molecules: Applied Electric Fields Effects

Figure 5

Energy levels and plots of the electronic charge densities for HOMO (assigned by the blue stars) and LUMO (red stars) for the system nime-S under the action of electric fields of (a) 0, (b) −0.05 V/Å, (c) −0.10 V/Å, (d) −0.20 V/Å, and (e) −0.40 V/Å. The isodensity was of 0.0005 e/Bohr³ for all the cases and the energy levels were between −5.70 and −4.50 eV.

(a)

(b)

(c)

(d)

(e)