Quantum mechanical calculations on FeOH nanoparticles

Density functional theory calculations were performed on FeOH nanoparticles based on the goethite and a proposed ferrihydrite structures. Both molecular cluster and a periodic boundary condition approaches were applied and the resulting structures compared to the bulk values and to the other computational method. Reaction energies for Al3 +-substitution into each nanoparticle were calculated. The implications of these results for ferrihydrite and goethite nucleation and the ferrihydrite to goethite phase transition are discussed.