From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18 O13 (OH)10]-nitrate clusters

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autor(en): Walther M, Zahn D
Zeitschrift: Chemical Physics Letters
Jahr der Veröffentlichung: 2018
Band: 691
Seitenbereich: 87-90
ISSN: 0009-2614


Abstract

Structural relaxation and stability of a Bi18-cluster as obtained from association of [Bi6O4(OH)4](NO3)6 precursor clusters in DMSO solution is investigated from a combination of quantum chemical calculations and µs-scale molecular dynamics simulations using empirical interaction potentials. The Bi18-cluster undergoes a OH$·s$OH proton transfer reaction, followed by considerable structural relaxation. While the aggregation of the Bi18-cluster is induced by the dissociation of a single nitrate ion leading to [Bi6O4(OH)4](NO3)5+ as an activated precursor species that can bind two more Bi6-clusters, we find the [Bi18O13(OH)10](NO3)18$-$x+x species (explored for x = 1--6) rather inert against either nitrate dissociation, collision with Bi6-precursors or combinations thereof.


FAU-Autoren / FAU-Herausgeber

Walther, Markus
Computer-Chemie-Centrum
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Walther, M., & Zahn, D. (2018). From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18 O13 (OH)10]-nitrate clusters. Chemical Physics Letters, 691, 87-90. https://dx.doi.org/10.1016/j.cplett.2017.10.064

MLA:
Walther, Markus, and Dirk Zahn. "From bismuth oxide/hydroxide precursor clusters towards stable oxides: Proton transfer reactions and structural reorganization govern the stability of [Bi18 O13 (OH)10]-nitrate clusters." Chemical Physics Letters 691 (2018): 87-90.

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Zuletzt aktualisiert 2019-16-03 um 18:11