COMPARISON BETWEEN TERSOFF POTENTIAL
AND AB INITIO RESULTS
FOR SURFACE GRAPHITIZATION OF DIAMOND
David Saada, Joan Adler
and Rafi Kalish
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.
Periodic boundary conditions at the sides, free at top and bottom.
Yellow atoms have three neighbours, blue have four.