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The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study

✍ Scribed by De La Pierre, Marco; Bruno, Marco; Manfredotti, Chiara; Nestola, Fabrizio; Prencipe, Mauro; Manfredotti, Claudio

Book ID
126957162
Publisher
Taylor and Francis Group
Year
2013
Tongue
English
Weight
314 KB
Volume
112
Category
Article
ISSN
0026-8976

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Within the framework of density-functional theory in local-density approximation (DFT-LDA) we perform first-principles calculations for the atomic and electronic structure of diamond surfaces. The electron-ion interaction is described by a soft non-local carbon pseudopotential. For the C(100) surfac