Details

Autor(en) / Beteiligte

• De La Pierre, Marco
• Bruno, Marco
• Manfredotti, Chiara
• Nestola, Fabrizio
• Prencipe, Mauro
• Manfredotti, Claudio

Titel

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

Ist Teil von

• Molecular physics, 2014-04, Vol.112 (7), p.1030-1039

Ort / Verlag

Abingdon: Taylor & Francis

Erscheinungsjahr

2014

Link zum Volltext

Quelle

Taylor & Francis

Beschreibungen/Notizen

• 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.