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

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...

Full description

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

Internet

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

Similar Items