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

Figure 2

Energy levels and plots of the electronic charge densities (LDOS) for HOMO and LUMO for (a) isolated nimesulide, (b) isolated CCCN, (c) nime-N, (d) nime-S, and (e) nimesulide radical interacting with the CCCN by the -CH₂ group. Filled circles are valence electrons and empty circles are conduction electrons. The isodensity used for the charge density plots was 0.0005 e/Bohr³.

(a)

(b)

(c)

(d)

(e)