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

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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 w...

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Bibliographic Details
Main Authors:	De La Pierre, Marco, Bruno, M., Manfredotti, C., Nestola, F., Prencipe, M.
Format:	Journal Article
Published:	Taylor & Francis 2014
Subjects:	{100} {111} and {110} forms Surface energy Quantum-mechanical calculations Surface structure and reconstruction CRYSTAL code
Online Access:	http://hdl.handle.net/20.500.11937/26705

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