Structures of small bismuth cluster cations
Kelting R, Baldes A, Schwarz U, Rapps T, Schooss D, Weis P, Neiß C, Weigend F, Kappes MM (2012)
Publication Type: Journal article, Original article
Publication year: 2012
Journal
Original Authors: Kelting R., Baldes A., Schwarz U., Rapps T., Schooss D., Weis P., Neiss C., Weigend F., Kappes M.
Publisher: American Institute of Physics (AIP)
Book Volume: 136
Pages Range: -
Journal Issue: 15
DOI: 10.1063/1.3703014
Abstract
The structures of bismuth cluster cations in the range between 4 and 14 atoms have been assigned by a combination of gas phase ion mobility and trapped ion electron diffraction measurements together with density functional theory calculations. We find that above 8 atoms the clusters adopt prolate structures with coordination numbers between 3 and 4 and highly directional bonds. These open structures are more like those seen for clusters of semiconducting-in-bulk elements (such as silicon) rather than resembling the compact structures typical for clusters of metallic-in-bulk elements. An accurate description of bismuth clusters at the level of density functional theory, in particular of fragmentation pathways and dissociation energetics, requires taking spin-orbit coupling into account. For n 11 we infer that low energy isomers can have fragmentation thresholds comparable to their structural interconversion barriers. This gives rise to experimental isomer distributions which are dependent on formation and annealing histories. © 2012 American Institute of Physics.
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APA:
Kelting, R., Baldes, A., Schwarz, U., Rapps, T., Schooss, D., Weis, P.,... Kappes, M.M. (2012). Structures of small bismuth cluster cations. Journal of Chemical Physics, 136(15), -. https://doi.org/10.1063/1.3703014
MLA:
Kelting, Rebecca, et al. "Structures of small bismuth cluster cations." Journal of Chemical Physics 136.15 (2012): -.
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