Theoretical prediction of Xe-containing polymer

Density functional theory (DFT) calculation has been performed to investigate the C₅N₄H₁₀XeH₂ molecule and Xe-containing polymer CH₂Y(XeY)_nCH₂ (Y = C₄N₄H₈, n = 1∼6). The topological properties at the bond critical point and the electron localisation function analysis show that the Xe-N bond in C₅N₄H₁₀XeH₂ is covalent. Two dissociation channels have been predicted to investigate the stability of C₅N₄H₁₀XeH₂, in which the products of the two-body dissociation channel are Xe and C₅N₄H₁₂, and the energy barrier is 5.2 kcal mol⁻¹. We also study the CH₂Y(XeY)_nCH₂ polymer, in which Xe is on the one dimensional extension chain. Besides, two one-dimensional chains joined together by Xe associatione, further form two-dimensional network structures. And two network structures with Xe as the skeleton have been optimised by DFT calculation, each of which contains multiple Xe atoms.