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

Abstract

Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times 1)$ 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.

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

References in corpus (1)

• Realistic grand canonical Monte Carlo surface simulation: application to Ar(111)

Cited by in corpus (2)

• Reconstructions of diamond (100) and (111) surfaces: Accuracy of the Brenner potential
• A Reactive Molecular Dynamics Study of Hydrogenation on Diamond Surfaces