Walther M, Zahn D (2018)
Publication Type: Journal article
Publication year: 2018
Book Volume: 691
Pages Range: 87-90
DOI: 10.1016/j.cplett.2017.10.064
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.
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://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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