GRAPHITIZATION EFFECTS ON DIAMOND SURFACES AND THE DIAMOND GRAPHITE INTERFACE

Graphitic layers have previously been conjectured to play an active ro le in diamond nucleation by Lambrecht et al. and may also be involved in a mechanism for homoepitaxial diamond growth since the surfaces of diamond may partially graphitize under high-temperature conditions typ ical of growth processes. Recent molecular dynamics simulations of the diamond {111} surface, briefly reviewed and discussed here, indicate a progressive graphitization with increasing temperature which is stro ngly facilitated by any kind of surface perturbation or roughness such as step-like adsorbates. Here we show specifically that also twin bou ndaries promote graphitization. The process of debonding of the surfac e layer which is a simple displacive motion of the outer layer is also shown to be closely related to the delamination of the tetrahedrally bonded icosahedral C-100 molecule into two concentric C-20 and (fuller ene-like) C-80 fragments. In contrast, the tetrahedrally bonded icosah edral C-300 molecule which contains one more concentric shell, does no t spontaneously graphitize into a bucky onion (consisting of concentri c C-80 and C-240 fullerenes) although the latter has lower energy. Pro gressive graphitization at a surface towards deeper lagers before the top layer is delaminated can occur under certain conditions and then m ay lead to graphite/diamond prism plane interfaces similar to those pr eviously investigated in connection with nucleation. The structural st ability of the prism plane interface between graphite and diamond is r e-investigated here. While the initial calculations with a classical p otential underestimated the interface energy: the structural stability of the models previously presented is confirmed by the present quantu m mechanical simulations.