From nanostrips to nanorings: the elastic properties of gold-glued polyauronaphthyridines and polyacenes

Abstract

The previously proposed flat 2,6-diauro-1,5-naphthyridine polymers were bent to closed rings with up to 12 monomers. Their bending energies and lowest in-plane deformation frequencies were calculated at the DFT level using quasirelativistic pseudopotentials for gold. The ring-formation energies were compared with those for polyacene rings and found to be of the same order of magnitude, suggesting sufficient stability for the predicted polyauronaphthyridines. As function of the ring radius, r, the frequencies and deformation energies were shown to behave as r⁻² and r⁻¹, respectively. The molecules thus behave as classical elastic bodies.