A 2,4,6-trinitrotoluene (TNT) molecule adsorption on the interior surface of single-wall carbon nanotube: A DFT Study

The adsorption of trinitrotoluene(TNT) molecule into single-walled carbon nanotubes(SWCNT), is investigated using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. The geometry optimization of the structure showed that the TNT molecule adsorption is energetically favorable in the gas phase with adsorption energy of -0.522 eV, is exothermic. The electronic properties analysis reveals and chemisorbed TNT significantly change the highest occupied molecular orbital (HOMO)/lowest unoccupied molecular orbital (LUMO) energy gapof the nanotubes by about 2.02eV and after interaction with TNT to be 0.06eV. To conclude thatthe TNT molecules inside carbon nanotubes make small changes to the set energy molecules andnanotubes are also conductive structure. In particular, the Carbon nanotube found to be a good candidate for molecule TNT storage purposes.

Keywords:

Adsorption , DFT , Single-walled carbon nanotubes , TNT