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• W2037342956 endingPage "125" @default.
• W2037342956 startingPage "109" @default.
• W2037342956 abstract "Graphitic layers have previously been conjectured to play an active role 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 typical 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 strongly facilitated by any kind of surface perturbation or roughness such as step-like adsorbates. Here we show specifically that also twin boundaries promote graphitization. The process of debonding of the surface 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 C100 molecule into two concentric C20 and (fullerene-like) C80 fragments. In contrast, the tetrahedrally bonded icosahedral C300 molecule which contains one more concentric shell, does not spontaneously graphitize into a bucky onion (consisting of concentric C80 and C240 fullerenes) although the latter has lower energy. Progressive graphitization at a surface towards deeper layers before the top layer is delaminated can occur under certain conditions and then may lead to graphite/diamond prism plane interfaces similar to those previously investigated in connection with nucleation. The structural stability of the prism plane interface between graphite and diamond is re-investigated here. While the initial calculations with a classical potential underestimated the interface energy, the structural stability of the models previously presented is confirmed by the present quantum mechanical simulations." @default.
• W2037342956 created "2016-06-24" @default.
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• W2037342956 date "1996-03-16" @default.
• W2037342956 modified "2023-09-24" @default.
• W2037342956 title "Graphitization Effects on Diamond Surfaces and the Diamond/Graphite Interface" @default.
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• W2037342956 doi "https://doi.org/10.1002/pssa.2211540110" @default.
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