A new approach to modelling tetrahedral amorphous carbon

We have generated a new model for the structure of tetrahedral amorphous carbon using a modified reverse Monte Carlo modelling method. The novel feature of this approach is the definition of three different types of carbon atom, corresponding to tetrahedral, planar and linear bonding conformations. The particular strengths of the method are the large model size (3000 atoms), that all the possible arrangements of sp(3) and sp(2) bonds are allowed, and that no interatomic potential is required. For the first time we have determined the distribution of sp(2) bonded sites within the predominantly disordered tetrahedral structure, and we find that they form polymer-like chains and small clusters which connect the sp(3) bonded regions.