ABSTRACT
Ever since the experimental synthesis of carbon nanotube [36], carbon and non-carbon based nanostructures have attained wide spread attention. Particularly noteworthy in this direction are the group III-V compounds, group III nitrides being a special case [37, 38]. Herein, we seek to investigate
the noble gas (Ng = He1-2, Ne1-2, Ar1-2, Kr1-2, Xe1-2) encapsulating ability of AlN and GaN single-walled nanotubes. For this purpose we have considered the aforementioned noble gas atoms in an endohedrally con¿ned geometry inside the nanotubes and carried out density functional theory (DFT) based calculations. The choice of the considered nanotubes is dictated by the fact that these geometries allow us to ‘compress’ the con¿ned Ng atoms to a signi¿cant extent than their bigger analogues. It is expected that such a consideration would enable the Ng atoms to be more reactive and thereby initiating the process of binding in between themselves as well as with the inner walls of the nanotubes. The observed results obtained from theoretical calculations have been rationalized by carrying out detailed thermochemical analysis in concomitance with global reactivity descriptors within the purview of conceptual density functional theory (CDFT) [39-42]. To provide further insights into the nature of interaction in between Ng atoms as well as Ng-AlN/GaN surface, electron density analysis within the realms of atomsin a-molecule (AIM) theory and energy decomposition analysis (EDA) have been performed. In order to con¿rm the dynamic stability of the observed minimum energy geometries of the concerned Ng-encapsulated nanotubes, an ab initio molecular dynamics simulation at 298 K temperature has been carried out.
