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

Pekka Pyykkö; Patryk Zaleski-Ejgierd

doi:10.1039/B712704A

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Physical Chemistry Chemical Physics

Issue 1, 2008

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

Pekka Pyykkö and Patryk Zaleski-Ejgierd

Phys. Chem. Chem. Phys., 2008, 10, 114-120

DOI: 10.1039/B712704A
Received 17 Aug 2007, Accepted 03 Oct 2007
First published on the web 23 Oct 2007

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Abstract
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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.

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Physical Chemistry Chemical Physics

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

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