(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding

Details (Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding (Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding

2000-01-27

arxiv.org/abs/cond-mat/0001397v2

Phys. Rev. B-Rapid Comm., 61, 10590 (2000)

Physics

Condensed Matter

Materials Science

4 pages + 4 figures, Phys. Rev. B Rapid Comm., in press (15Apr00). For many additional details (animations, xyz files) see ele

Scientific paper

10.1103/PhysRevB.61.R10590

Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ 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.

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