SUPPLEMENTARY MATERIALS
Ab-initio infra-red vibrational modes for neutral and charged small fullerenes
(C , C , C , C , C and C ) 20 24 26 28 30 60 Jean-Joseph Adjizian1, Alexis Vlandas2, Jeremy Rio3, Jean-Christophe Charlier1, Chris P. Ewels3* 1 Université catholique de Louvain, Institute of Condensed Matter and Nanosciences, Chemin des étoiles 8, 1348 Louvain-la- neuve, Belgium: orcid.org/0000-0002-7899-4565(adjizian) orcid.org/0000-0002-5749-1328 (charlier) 2 BioMEMS, Univ. Lille, CNRS, ISEN, UMR 8520 - IEMN, F-59000 Lille, France: orcid.org/0000-0003-2089-2360 3 Institut des Materiaux Jean Rouxel, CNRS, University of Nantes, UMR6502, 2 Rue de la Houssiniere, BP32229, 44322 Nantes Cedex 3, France : orcid.org/0000-0001-5530-9601 (ewels) Keywords: FTIR, Fullerene, DFT, infra-red, spectroscopy, vibration, interstellar, PAH Figure S1: Calculated IR spectra in microns for Ih-C60 in various integer charge states as marked in main paper. (black=neutral, blue=negatively charged -1 -4, red=positively charged +1 +4). Figure S2: Calculated IR spectra for Ih-C20 in microns in various charge states as marked in main paper. (black=neutral, blue= -1, red=+1, +2). Figure S4: Calculated IR spectra for D6d-C24 (μm) in various charge states as listed in main paper. (black=neutral, blue= -1, red= +1, +2). Figure S6: Calculated IR spectra for D3h-C26 (μm) in various charge states as listed in main paper. (black=neutral, blue= -1, red= +1, +2). Figure S8: Calculated IR spectra for Cs-C26 (μm) in various charge states as listed in main paper. (black=neutral, blue= -1, red= +1, +2). Figure S9: Calculated IR spectra for Td-C28 (μm) in various charge states as listed in main paper. (black=neutral, blue= -1 -4, red= +1 +4). Figure S11: Calculated IR spectra for D2-C28 (μm) in charge states as listed in main paper. (black=neutral, blue= -1 -4, red= +1 +4). (a) C2v-C30-I
(b) C2v-C30-II Figure S12: Two principal classical fullerene isomers of C30, (a) C2v-C30-I and (b) C2v-C30-II. Calculated IR spectra in μm in charge states as marked in main paper. (black=neutral, blue= -1 -4, red= +1 +4).