Quantum mechanical calculations on FeOH nanoparticles

James D. Kubicki, Masoud Aryanpour, L. Kabalan, Q. Zhu

Research output: Contribution to journalArticle

7 Citations (Scopus)


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 Al 3+-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.

Original languageEnglish
Pages (from-to)236-242
Number of pages7
Publication statusPublished - 1 Nov 2012



  • Density functional theory
  • Ferrihydrite
  • Goethite
  • Nanoparticle

ASJC Scopus subject areas

  • Soil Science

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