Quantum mechanical calculations on Fe - O - H nanoparticles

Density functional theory calculations were performed on Fe - O - H 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. (c) 2012 Elsevier B.V. All rights reserved.