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

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.

Keywords:

• {100}, {111} and {110} forms
• surface structure and reconstruction
• surface energy
• quantum mechanical calculations
• CRYSTAL code

Funding

M. De La Pierre acknowledges Compagnia di San Paolo for financial support [Progetti di Ricerca di Ateneo-Compagnia di San Paolo-2011-Linea 1A, progetto ORTO11RRT5]. F. Nestola and M. Bruno were supported by ERC Starting Grant 2012 [grant agreement no. 307322].

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