Periodic Hartree-Fock study of a weakly bonded layer structure: Brucite Mg(OH)2.

摘要: 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, interlayer interaction weak and distance larger than experimental one. Bonding discussed on basis density states charge-density maps. No hydrogen bond characterized. A posteriori correction energy for correlation error performed by use functional approach. three semilocal formulas used yield similar results. This brings in extra bonding interaction, yields a calculated geometry agreement with experiments. analysis bondings shows that it mainly dispersion type, functionals account dispersion, particular at short interatomic distances.