Calculations predict a stable molecular crystal of N₈

B. Hirshberg, R.B. Gerber, and A.I. Krylov
Nature Chem. 6, 52 – 56 (2014)

Nitrogen, one of the most abundant elements in nature, forms the highly stable N₂ molecule. However, only a few polynitrogen compounds made of nitrogen only are known, and no molecular crystal made of these compounds has been prepared to date. This work predicts the existence of a molecular solid of N₈. The interactions that bind N₈ molecules together are weak van der Waals and electrostatic forces; the monomers retain their structure and bonding pattern as in the gas phase. The predicted solid is metastable even at ambient pressure, the only chemical metastability being that of the N₈ molecules. The solid is, according to calculations, more stable than previously predicted polymeric solids of nitrogen up to 20 GPa. It is computed to be highly energetic upon decomposition into nitrogen molecules. The structure, chemical bonding and properties of the N₈ molecular crystal are discussed, and a possible preparation strategy is suggested.

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