(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding
Materials Science
2009-10-31 v2
Abstract
Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the Pandey reconstruction in agreement with \emph{ab-initio} calculations and predict the existence of new meta-stable states, very near in energy, with all surface atoms in three-fold graphite-like bonding. We believe that the long-standing debate on the structural and electronic properties of this surface could be solved by considering this type of carbon-specific configurations.
Keywords
Cite
@article{arxiv.cond-mat/0001397,
title = {(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding},
author = {A. V. Petukhov and D. Passerone and F. Ercolessi and E. Tosatti and A. Fasolino},
journal= {arXiv preprint arXiv:cond-mat/0001397},
year = {2009}
}
Comments
4 pages + 4 figures, Phys. Rev. B Rapid Comm., in press (15Apr00). For many additional details (animations, xyz files) see electronic supplement to this paper at http://www.sci.kun.nl/tvs/carbon/meta.html