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A model study for the breaking of N2 from CNx within DFT

Weihrich, Richard ; Matar, S. F. ; Betranhandy, E. ; Eyert, V.


A hypothetical CN2 structure was investigated as a model to study the release of N2 from the octahedral hole of 3D carbon based ultra hard compounds, which is the most important drawback in the attempts to synthesize ultra hard compounds like C3N4 and C11N4. Full structure relaxations using DFT methods led to a structure at the energy minimum showing a significantly enlarged N---N distance of ...


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