Atomistic mechanisms of ZnO aggregation from ethanolic solution: ion association, proton transfer, and self-organization.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 18572968.
- Also identified by DOI 10.1021/nl801169x.
- No licence information is recorded for this record.
- Because redistribution is not established, this page shows the abstract only. Follow the links below for the full text.
Abstract
We report on atomistic simulations related to the nucleation of zinc oxide nanocrystals from ethanolic solution. The underlying mechanisms are explored from the very initial stage of Zn2+ and OH(-) ion association to the formation of nanometer-sized aggregates counting up to 250 ions. The embryonic aggregates consist of zinc and hydroxide ions, only. At later stages of aggregate growth, proton transfer reactions at the aggregate-solvent interface account for the formation of O(2-) ions and induce the precipitation of zinc oxide. After the association of around 150 ions, ZnO domains were found to nucleate in the central region of the [Znx(OH)yOz]2x-y-2z) aggregates. In the course of further ion association and condensation reactions, progressive self-organization leads to an extended core in which the ions are arranged according to the wurtzite structure.