Reactivity of curved and planar carbon-nitride structures

The reactivity of different carbon-nitride structures has been studied using density functional theory calculations. The studies involve C59N and clusters of curved and planar CNx structures. Nitrogen is shown to lower the energy of pentagon defects in the graphite like structures, whereas heptagons are unlikely to be present. From this observation, it follows that nitrogen stimulates growth of fullerene like structures in CNx. The presence of nitrogen also increases the reactivity of the carbon atoms around the nitrogen. This leads to cross linking between basal planes which can explain the hardness and elasticity of CNx films. (C) 2000 American Institute of Physics. [S0003-6951(00)03751-7].