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KIT – University of the State of Baden-Wuerttemberg and National Research Center of the Helmholtz Association Microscopic Systems Division of the Institute.

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Presentation on theme: "KIT – University of the State of Baden-Wuerttemberg and National Research Center of the Helmholtz Association Microscopic Systems Division of the Institute."— Presentation transcript:

1 KIT – University of the State of Baden-Wuerttemberg and National Research Center of the Helmholtz Association Microscopic Systems Division of the Institute of Physical Chemistry, KIT www.kit.edu C 60 + and C 60 - in Neon Matrices Bastian Kern, Dmitry Strelnikov, Patrick Weis, Artur Böttcher and Manfred M. Kappes

2 Microscopic Systems Division of the Institute of Physical Chemistry 22012/06/18 Experimental Setup Bastian Kern - C 60 + and C 60 - in Neon matrices

3 Microscopic Systems Division of the Institute of Physical Chemistry 32012/06/18 Comparison with existing Data Bastian Kern - C 60 + and C 60 - in Neon matrices [1]: Fulara J.; Jakobi M.; Maier J. P.; Chem. Phys. Lett., Vol. 211, 227–234, 1993 spectrum and assignment [1] own data C 60 + C 60 - C 60 C 60 - *: impurities : unidentified ~ 50 µmol C 60 + in solid Neon (2000:1) *

4 Microscopic Systems Division of the Institute of Physical Chemistry 42012/06/18 Comparison with existing Data Bastian Kern - C 60 + and C 60 - in Neon matrices [1]: Fulara J.; Jakobi M.; Maier J. P.; Chem. Phys. Lett., Vol. 211, 227–234, 1993 spectrum and assignment [1] own data C 60 + C 60 - C 60 C 60 - *: impurities : unidentified CO 2 - H2OH2O * ~ 50 µmol C 60 + in solid Neon (2000:1)

5 Microscopic Systems Division of the Institute of Physical Chemistry 52012/06/18 Comparison with existing Data Bastian Kern - C 60 + and C 60 - in Neon matrices [1]: Fulara J.; Jakobi M.; Maier J. P.; Chem. Phys. Lett., Vol. 211, 227–234, 1993 spectrum and assignment [1] own data C 60 + C 60 - C 60 C 60 - *: impurities : unidentified CO 2 - H2OH2O ? * ~ 50 µmol C 60 + in solid Neon (2000:1)

6 Microscopic Systems Division of the Institute of Physical Chemistry 62012/06/18 Ions vs Neutrals Bastian Kern - C 60 + and C 60 - in Neon matrices Deposition of C 60 + in solid Neon Deposition of neutral C 60 in solid Neon Wavenumber cm -1

7 Microscopic Systems Division of the Institute of Physical Chemistry 72012/06/18 Ions vs Neutrals Bastian Kern - C 60 + and C 60 - in Neon matrices Deposition of C 60 + in solid Neon Deposition of neutral C 60 in solid Neon Wavenumber cm -1

8 Microscopic Systems Division of the Institute of Physical Chemistry 82012/06/18 Assignment of Absorption Lines Bastian Kern - C 60 + and C 60 - in Neon matrices *: impurities assignment [1] [1]: Fulara J.; Jakobi M.; Maier J. P.; Chem. Phys. Lett., Vol. 211, 227–234, 1993 C 60 + C 60 - C 60 C 60 - * Exp. 1 Exp. 2 (less cations)

9 Microscopic Systems Division of the Institute of Physical Chemistry 92012/06/18 Assignment of Absorption Lines Bastian Kern - C 60 + and C 60 - in Neon matrices *: impurities assignment [1] own assignment [1]: Fulara J.; Jakobi M.; Maier J. P.; Chem. Phys. Lett., Vol. 211, 227–234, 1993 C 60 + C 60 - C 60 C 60 - C 60 C 60 + C 60 - Exp. 1 Exp. 2 (less cations)

10 Microscopic Systems Division of the Institute of Physical Chemistry 102012/06/18 DFT Calculations Bastian Kern - C 60 + and C 60 - in Neon matrices Turbomole 6.2, BP86(def2-SV(P)) measurement 0 + - wavenumber calibration x0.987, intensity scaled to fit experiment + + 0 0 - - - calculation

11 Microscopic Systems Division of the Institute of Physical Chemistry 112012/06/18 DFT Calculations Bastian Kern - C 60 + and C 60 - in Neon matrices Turbomole 6.2, BP86(def2-SV(P)) measurement 0 + - wavenumber calibration x0.987, intensity scaled to fit experiment + + 0 0 - - - calculation T 1u (4) T 1u (3) E u (25) E u (23)E u (19) E 1u (17) E 1u (15)

12 Microscopic Systems Division of the Institute of Physical Chemistry 122012/06/18 Spatial Charge Distribution in Matrix NIR measurement, electronic absorption Bastian Kern - C 60 + and C 60 - in Neon matrices [2]: Kato, T. et al.; Chem. Phys. Lett., Vol. 180, 446, 1991 C 60 + C 60 - assignment [2] Wavenumber cm -1 2 E g  2 A 2u 2 E 1g  2 A 1u

13 Microscopic Systems Division of the Institute of Physical Chemistry 132012/06/18 Spatial Charge Distribution in Matrix I(anion)/I(cation) Bastian Kern - C 60 + and C 60 - in Neon matrices [1]: Fulara J.; Jakobi M.; Maier J. P.; Chem. Phys. Lett., Vol. 211, 227–234, 1993 [2]: Kato, T. et al.; Chem. Phys. Lett., Vol. 180, 446, 1991 C 60 + C 60 - assignment [2] transitions [1] Wavenumber cm -1 2 E g  2 A 2u 2 E 1g  2 A 1u

14 Microscopic Systems Division of the Institute of Physical Chemistry 142012/06/18 Spatial Charge Distribution in Matrix Bastian Kern - C 60 + and C 60 - in Neon matrices C 60 + C 60 - C 60 C 60 - C 60 + C 60 - Wavenumber cm -1 good spatial ersolution  weak absorption

15 Microscopic Systems Division of the Institute of Physical Chemistry 152012/06/18 Integrated Molar Absorptivities of C 60 Ions Bastian Kern - C 60 + and C 60 - in Neon matrices C 60 + C 60 C 60 - C 60 C 60 + + C 60 -  2 C 60

16 Microscopic Systems Division of the Institute of Physical Chemistry 162012/06/18 Integrated Molar Absorptivities of C 60 Ions Bastian Kern - C 60 + and C 60 - in Neon matrices C 60 + C 60 C 60 - C 60 C 60 + + C 60 -  2 C 60 [3]: Iglesias-Groth, S.; Cataldo F.; Manchado A.; Mon. Not. R. Astron. Soc., Vol. 413, Issue 1, 213–222, 2011

17 Microscopic Systems Division of the Institute of Physical Chemistry 172012/06/18 Integrated Molar Absorptivities of C 60 Ions Bastian Kern - C 60 + and C 60 - in Neon matrices C 60 + C 60 C 60 - C 60 C 60 + + C 60 -  2 C 60 Absolute values for ions (in km mol -1 ) C 60 - 128 10 (1386 cm -1 ) 26 4 (1332 cm -1 ) 7.7 1.2 (1201 cm -1 ) C 60 + 97 25 (1550 cm -1 ) 70 18 (1406 cm -1 )

18 Microscopic Systems Division of the Institute of Physical Chemistry 182012/06/18 Summary Different ionic states inside noble gas matrices are not uniformly distributed in our setup  can be used to distinguish cations from anions Assignment of ionic IR absorption lines were revised and extended Integrated molar absorptivities of C 60 ions were derived New data is significant for astronomical data Work on other Fullerenes (IPR and non-IPR) in progress Bastian Kern - C 60 + and C 60 - in Neon matrices

19 Microscopic Systems Division of the Institute of Physical Chemistry 192012/06/18 Acknowledgment Bastian Kern - C 60 + and C 60 - in Neon matrices Prof. Manfred M. Kappes PD Dr. Patrick Weis Dr. Dmitry Strelnikov PD Dr. Artur Böttcher

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