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

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 B3LYPHamiltonian and a localized all-electron Gaussian-type basis set. A 2D 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 characterization is provided for the most stable structure of each orientation. Surface energy is discussed for all the investigated faces.

Citation

De La Pierre, M. and Bruno, M. and Manfredotti, C. and Nestola, F. and Prencipe, M. and Manfredotti, C. 2014. The (100), (111) and (110) surfaces of diamond: An ab Initio B3LYP study. Molecular Physics. 112 (7): pp. 1030-1039.

Source Title

Molecular Physics

DOI

10.1080/00268976.2013.829250

ISSN

0026-8976

School

Department of Applied Chemistry

Remarks

This is an Author's Accepted Manuscript of an article published in Molecular Physics 2014, copyright Taylor & Francis, available online at: <a href="http://www.tandfonline.com/10.1080/00268976.2013.829250">http://www.tandfonline.com/10.1080/00268976.2013.829250</a>

URI

http://hdl.handle.net/20.500.11937/26705

Collection

Curtin Research Publications