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Theoretical prediction of Xe-containing polymer

ABSTRACT 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. GRAPHICAL ABSTRACT