Quantum mechanical calculations on FeOH nanoparticles

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

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
JournalGeoderma
Volume189-190
DOIs
Publication statusPublished - Nov 2012
Externally publishedYes

Fingerprint

ferrihydrite
goethite
nanoparticles
phase transition
nucleation
substitution
boundary condition
energy
nanoparticle
calculation
methodology

Keywords

  • Density functional theory
  • Ferrihydrite
  • Goethite
  • Nanoparticle

ASJC Scopus subject areas

  • Soil Science

Cite this

Quantum mechanical calculations on FeOH nanoparticles. / Kubicki, James D.; Aryanpour, Masoud; Kabalan, Lara; Zhu, Q.

In: Geoderma, Vol. 189-190, 11.2012, p. 236-242.

Research output: Contribution to journalArticle

Kubicki, James D. ; Aryanpour, Masoud ; Kabalan, Lara ; Zhu, Q. / Quantum mechanical calculations on FeOH nanoparticles. In: Geoderma. 2012 ; Vol. 189-190. pp. 236-242.
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