Robert W. Keyes
Physical Review B
We have fully characterized the (2 × 1) reconstruction of the diamond (1 1 1) surface via first priciples molecular dynamics simulations. We find that the reconstructed geometry consists of dimerized π-bonded chains. The dimerization parameter is 1.4% and there is no buckling. We also find multilayer relaxations and a great stability of the reconstructed geometry against thermal fluctuations up to {reversed tilde equals}2000 K. © 1993.
Robert W. Keyes
Physical Review B
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