Kinetic stability of nitrogen cubane inside the fullerene cage: Molecular dynamics study

Abstract

Using tight-binding molecular dynamics simulations, we study kinetic stability of the nitrogen cubane inside the fullerene carbon cage. The main identified mechanism of N₈ decomposition is the N–N bond breaking with the further rapid “splitting” into the N₂ molecules that can form the strong covalent bonds with the inner surface of the fullerene cage. It is found that the fullerene cage significantly increases the stability of the N₈ cube, but its lifetime at room temperature is insufficient to observe the endohedral complex N₈@C₆₀ without the use of extreme temperature conditions. It can be synthesized and investigated only at cryogenic temperatures.

Keywords:

• Nitrogen cubane
• fullerene
• endohedral complex
• kinetic stability
• molecular dynamics

Additional information

Funding

The reported study was funded by RFBR according to the research project No.18-32-20139 mol_a_ved.