Within the framework of density-functional theory in local-density approximation (DFT-LDA) we perform first-principles calculations for the atomic and electronic structure of diamond surfaces. The electron-ion interaction is described by a soft non-local carbon pseudopotential. For the C(100) surfac
✦ LIBER ✦
Ab initio studies of pristine and oxidized Cu3Au(100) and (111) surfaces
✍ Scribed by Leitão, Alexandre A.; Moreira, M. Dionízio; Dias, L. G.; Silva, Alexander M.; Capaz, Rodrigo B.; Achete, C. A.
- Book ID
- 118801244
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 665 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0022-2461
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## Ahstract-Chemisorption of halogen atoms and halogenide ions on model Cu' clusters has been investigated at the ab initio Hartree-Fock level using an all electron basis set for copper and electron core potentials (ECP) for halogen atoms. Equilibrium distances, binding energies, harmonic vibratio