Off-lattice grand canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the (2x1) Pandey reconstruction in agreement with ab initio calculations and predict the existence of metastable states, very near in energy, with all surface atoms in threefold,graphitelike 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 configuration.
(Meta)stable reconstructions of the diamond (111) surface: Interplay between diamond and graphitelike bonding / Petukhov, A.; Passerone, D.; Ercolessi, F.; Tosatti, E.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1550-235X. - 61:16(2000), pp. 10590-10593. [10.1103/PhysRevB.61.R10590]
(Meta)stable reconstructions of the diamond (111) surface: Interplay between diamond and graphitelike bonding
Tosatti E.
2000-01-01
Abstract
Off-lattice grand canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the (2x1) Pandey reconstruction in agreement with ab initio calculations and predict the existence of metastable states, very near in energy, with all surface atoms in threefold,graphitelike 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 configuration.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
