Upper figures
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from DeVita et al
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lower ones Saada et al
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Nano scaled D sample.
Abinitio calculation (De Vita et al) - stages of
transformation to graphite by surface graphitization.
Groups using classical potentials failed to reproduce this. We used Tersoff potentials BUT were very careful with equilibration in a simulated annealing type of relaxation.(Doctoral thesis of D. Saada, co-supervised by R. Kalish, PRB 2000).
(Upper right) Initial sample. Upper left - our rendition of
DeVita coordinates. Lower left - our
results. NOTE the similar graphitization from the
SURFACE as bonds break first between the bulk and
the upper and lower surfaces.
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