COMPARISON BETWEEN TERSOFF POTENTIAL

AND AB INITIO RESULTS

FOR SURFACE GRAPHITIZATION OF DIAMOND

David Saada, Joan Adler and Rafi Kalish compared molecular dynamics with Tersoff's carbon potentials with the first principle study of DeVita, Galli, Canning and Car.

The first figure illustrates the initial state of DeVita et al (note the surface reconstruction) and therefore also of our study.

what

Periodic boundary conditions at the sides, free at top and bottom. Yellow atoms have three neighbours, blue have four.

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