I have some question about the initial modeling of amorphous carbon. For example, if I want to build this model with half graphite structure(sp2) and half diamond structure(sp3), is there a way to construct such a amorphous structure?
I have tried this way: calculated the total atoms number from the density, use random seed and get the coordinates in matlab. The problem with this method is that I need long time to minimize the energy, sometimes some atoms are too close to each other.
Also, I have considered that heated up the diamond to 5000k (higher than its melting point) to get amorphous carbon. However, I encounter the volume enlargement if I use NPT and some atoms lost at high temperature.
Would you please give me a hint about this? Thanks a lot.