title: Structure and Fluxionality of B13+Probed by Infrared Photodissociation Spectroscopy.
abstract: We use cryogenic ion vibrational spectroscopy to characterize the structure and fluxionality of the magic number boron cluster B13+. The infrared photodissociation (IRPD) spectrum of the D2-tagged all-11B isotopologue of B13+is reported in the spectral range from 435 to 1790 cm-1and unambiguously assigned to a planar boron double wheel structure based on a comparison to simulated IR spectra of low energy isomers from density-functional-theory (DFT) computations. Born-Oppenheimer DFT molecular dynamics simulations show that B13+exhibits internal quasi-rotation already at 100 K. Vibrational spectra derived from these simulations allow extracting the first spectroscopic evidence from the IRPD spectrum for the exceptional fluxionality of B13+.
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Matias R
authors.identifier: 0000-0003-4759-8110
authors.initials: MR
authors.lastname: Fagiani
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Xiaowei
authors.initials: X
authors.lastname: Song
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.
authors.forename: Petko
authors.initials: P
authors.lastname: Petkov
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Sreekanta
authors.initials: S
authors.lastname: Debnath
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Sandy
authors.initials: S
authors.lastname: Gewinner
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Wieland
authors.identifier: 0000-0003-0564-203X
authors.initials: W
authors.lastname: Schöllkopf
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Heine
authors.affiliation: Institut für Optik und Atomare Physik, Technische Universität Berlin, Hardenbergstraße 36, 10623, Berlin, Germany.
authors.forename: André
authors.identifier: 0000-0003-0400-0932
authors.initials: A
authors.lastname: Fielicke
authors.affiliation: Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, 04103, Leipzig, Germany.
authors.forename: Knut R
authors.identifier: 0000-0001-6297-5856
authors.initials: KR
authors.lastname: Asmis
keywords: anharmonic effects; boron clusters; infrared photodissociation spectroscopy; internal rotation; molecular dynamics simulations