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

Figure 4

Energy levels and plots of the electronic charge densities for HOMO (assigned by the blue stars) and LUMO (red stars) for the nime-N system under the electric fields of (a) 0, (b) 0.05, (c) 0.10, (d) 0.20, and (e) 0.40 V/Å. For the LDOS plots, the isodensity used was of 0.0005 e/Bohr³ for all the cases and the energy levels ranges were between −6.10 and −4.70 eV.

(a)

(b)

(c)

(d)

(e)