Abstract:
Functionalisation of single-walled carbon nanotubes (SWNTs) with atoms and molecules
has the potential to prepare charge–transfer complexes for numerous applications. Here, we used
density functional theory with dispersion correction (DFT + D) to examine the encapsulation and
adsorption efficacy of single-walled carbon nanotubes to trap halogens. Our calculations show that
encapsulation is exoergic with respect to gas-phase atoms. The stability of atoms inside SWNTs
is revealed by the charge transfer between nanotubes and halogens. Encapsulation of halogens in
the form of diatomic molecules is favourable with respect to both atoms and diatomic molecules as
reference states. The adsorption of halogens on the outer surfaces of SWNTs is also exothermic. In all
cases, the degree of encapsulation, adsorption, and charge transfer is reflected by the electronegativity
of halogens.
