Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 Precursor Activation, Agglomeration, and Ripening towards Bismuth Oxide Nuclei

Journal article


Publication Details

Author(s): Walther M, Zahn D
Journal: European Journal of Inorganic Chemistry
Publication year: 2015
Journal issue: 7
Pages range: 1178-1181
ISSN: 1434-1948


Abstract

Molecular dynamics simulations have been employed to characterize the role of [Bi6O4(OH)4](NO3)6 cage structures in DMSO solution as precursors to larger bismuth oxide aggregates. We find that the nitrate ions play a twofold role: (i) the association of [Bi6O4(OH)4](NO3)6 clusters -- which are fully coordinated by six nitrate ligands -- is electrostatically disfavored giving rise to stable [Bi6O4(OH)4](NO3)6 solutions; (ii) in contrast, the dissociation of a single nitrate ligand results in attractive cluster--cluster interactions. This results in the formation of oligomers, which are initially bridged by one to three nitrate ions, but then form Bi--O contacts by sharing common edges and faces and eventually ripen into nuclei of bismuth oxide. Strikingly, this process may be induced by a single activated species, the [Bi6O4(OH)4](NO3)5+ cluster, which may bind several [Bi6O4(OH)4](NO3)6 clusters.


FAU Authors / FAU Editors

Walther, Markus
Lehrstuhl für Theoretische Chemie
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


Research Fields

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Walther, M., & Zahn, D. (2015). Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 Precursor Activation, Agglomeration, and Ripening towards Bismuth Oxide Nuclei. European Journal of Inorganic Chemistry, 7, 1178-1181. https://dx.doi.org/10.1002/ejic.201402751

MLA:
Walther, Markus, and Dirk Zahn. "Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 Precursor Activation, Agglomeration, and Ripening towards Bismuth Oxide Nuclei." European Journal of Inorganic Chemistry 7 (2015): 1178-1181.

BibTeX: 

Last updated on 2019-03-08 at 07:14