PARACYANOGENLIKE STRUCTURES IN HIGH-DENSITY AMORPHOUS-CARBON NITRIDE

An att initio based tight-binding molecular-dynamics method is used to generate GO amorphous carbon nitride structures, alpha-CN, with vario us stoichiometries and densities, providing the first atomic level ins ight into the chemical bonding properties of these materials. Focusing on high densities, we observe clear trends counteracting the formatio n of a low -compressibility phase: (i) N incorporation strongly cataly zes C undercoordination, which in turn (ii) causes the nitrogens to de velop paracyanogenlike (CN double and triple) bonding, and (iii) the m ost favorable densities alpha-CN occur much lower than the desired har d crystalline ones.