Encapsulation and Adsorption of Halogens into Single-Walled Carbon Nanotubes

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 dispersion correction (DFT + D) examine encapsulation adsorption efficacy trap halogens. Our calculations show that is exoergic respect gas-phase atoms. The stability inside SWNTs revealed by charge transfer between Encapsulation halogens in form diatomic favourable both as reference states. on outer surfaces also exothermic. In all cases, degree encapsulation, adsorption, reflected electronegativity