Total energy minimization for diamond (111) surfaces: Support for an undimerized-bonded chain reconstruction
- 15 June 1984
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 29 (12), 7099-7101
- https://doi.org/10.1103/physrevb.29.7099
Abstract
A self-consistent linear combination of atomic-orbitals (LCAO) approach to local density theory is used to calculate total energies for the 1 × 1 and various reconstructed 2 × 1 models of the diamond (111) surface. Among the many models suggested, only the Pandey -bonded chain model has a lower energy than that of the 1 × 1 surface. A minimum-energy structure is obtained for this model after extensive consideration of relaxations. No dimerization of the surface chain is found to occur.
Keywords
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