Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod

Johannes Frenzel (1) , Gotthard Seifert (1) , Dirk Zahn (2)

1 Physikalische Chemie
2 CPfS - Max Planck Institute for Chemical Physics of Solids

We report on molecular dynamics simulations of an atomistic zinc oxide nanorod model embedded in a pressure medium. The transformation of the nanorod from the wurtzite to the rocksalt structure is investigated using both 'brute-force' over-pressurization and transition path sampling at a much lower pressure. The latter approach yields the underlying mechanisms at more realistic conditions and reveals the interplay of the morphogenesis of the rocksalt-type structure domains with shape deformation of the overall nanorod. Surface effects are observed to not only influence dedicated nucleation sites but also impose control mechanisms to phase growth and to specific shape deformation.

Mots clés: Physical Sciences

Johannes Frenzel, Gotthard Seifert, Dirk Zahn. Surface Effects in the Pressure-Induced Structural Transformation of a ZnO Nanorod. Journal of Inorganic and General Chemistry / Zeitschrift für anorganische und allgemeine Chemie, 2009, 635 (12), pp.1773. ⟨10.1002/zaac.200900260⟩. ⟨hal-00515810⟩