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Reconstructions of diamond (100) and (111) surfaces: Accuracy of the Brenner potential

A. V. Petukhov·A. Fasolino
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Abstract

We present a detailed comparison of the structural predictions of the effective many-body Brenner potential with those of ab-initio studies for known reconstructions of diamond (100) and (111) surfaces. These results suggest high reliability of the Brenner potential for dealing with carbon-based structures where different types of bonding are present at the same time.

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A. V. Petukhov, A. Fasolino. 2000-03-14. Reconstructions of diamond (100) and (111) surfaces: Accuracy of the Brenner potential. https://doi.org/10.1002/1521-396x(200009)181%3A1%3C109%3A%3Aaid-pssa109%3E3.0.co%3B2-w

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