1. Periodic Hartree-Fock study of a weakly bonded layer structure: Brucite Mg(OH)2
- Author
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Carla Roetti, Bernard Silvi, Mauro Causà, Philippe D'Arco, P., Darco, Causa', Mauro, C., Roetti, and B., Silvi
- Subjects
Materials science ,Chemical bond ,Hydrogen bond ,Brucite ,Linear combination of atomic orbitals ,Density of states ,engineering ,Hartree–Fock method ,Ab initio ,Electronic structure ,engineering.material ,Molecular physics - Abstract
The layered mineral brucite Mg(OH${)}_{2}$ is investigated theoretically using an ab initio all-electron linear combination of atomic orbitals Hartree-Fock (HF) approximation. At the HF level, the interlayer interaction is weak and the interlayer distance is larger than the experimental one. Bonding is discussed on the basis of density of states and charge-density maps. No hydrogen bond is characterized. A posteriori correction of the energy for the correlation error is performed by use of the functional approach. The three semilocal functional formulas used yield similar results. This brings in extra interlayer bonding interaction, and yields a calculated geometry in agreement with experiments. The analysis of the interlayer bondings shows that it is mainly of dispersion type, and that the used functionals account for dispersion, in particular at short interatomic distances.
- Published
- 1993