(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 (2×1) Pandey reconstruction in agreement with 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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