The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study |
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| Authors: | Marco De La Pierre Marco Bruno Chiara Manfredotti Fabrizio Nestola Mauro Prencipe Claudio Manfredotti |
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| Affiliation: | 1. Dipartimento di Chimica, Università degli Studi di Torino, Torino, Italy;2. Nanostructured Interfaces and Surfaces (NIS) Centre of Excellence, Torino, Italy;3. Dipartimento di Scienze della Terra, Università degli Studi di Torino, Torino, Italy;4. Nanostructured Interfaces and Surfaces (NIS) Centre of Excellence, Torino, Italy;5. Dipartimento di Fisica, Università degli Studi di Torino, Torino, Italy;6. Dipartimento di Geoscienze, Università di Padova, Padova, Italy |
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| Abstract: | We present an accurate ab initio study of the structure and surface energy of the low-index (100), (111) and (110) diamond faces, by using the hybrid Hartree–Fock/density functional B3LYP Hamiltonian and a localised all-electron Gaussian-type basis set. A two-dimensional periodic slab model has been adopted, for which convergence on both structural and energetic parameters has been thoroughly investigated. For all the three surfaces, possible relaxations and reconstructions have been considered; a detailed geometrical characterisation is provided for the most stable structure of each orientation. Surface energy is discussed for all the investigated faces. |
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| Keywords: | {100}, {111} and {110} forms surface structure and reconstruction surface energy quantum mechanical calculations CRYSTAL code |
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