Photoionization of the Buckminsterfullerene Cation - The Journal of

Letter pubs.acs.org/JPCL

Photoionization of the Buckminsterfullerene Cation Suzie Douix,† Denis Duflot,‡,§ Denis Cubaynes,†,⊥ Jean-Marc Bizau,*,†,⊥ and Alexandre Giuliani*,†,# †

Synchrotron SOLEIL, L’Orme des Merisiers, 91192 Saint Aubin, Gif-sur-Yvette, France Univsité Lille, UMR 8523 - Physique des Lasers, Atomes et Molécules, F-59000 Lille, France § CNRS, UMR 8523, F-59000 Lille, France ⊥ Institut des Sciences Moléculaires d’Orsay (ISMO), CNRS, Université Paris-Sud, Université Paris-Saclay, F-91405 Orsay, France # UAR 1008 CEPIA, INRA, F-44316 Nantes, France ‡

S Supporting Information *

ABSTRACT: Photoionization of a buckminsterfullerene ion is investigated using an ion trap and a merged beam setup coupled to synchrotron radiation beamlines and compared to theoretical calculations. Absolute measurements derived from the ion trap experiment allow discrepancies concerning the photoionization cross section of C60+ to be solved.

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attributed to a volume plasmon excitation based on density functional calculations. However, although the experimental spectra agreed qualitatively well with the calculations, the absolute cross sections appeared to be 4 or 5 times smaller than that predicted theoretically.22 In addition, measurements of the photoionization cross sections were also found to be 4−5 times smaller for the radical cation than for neutral C60,24 which is intriguing owing to the fact that, based on the Thomas Reich Kuhn sum rules, these two measurements should be very close.25 Very recently, it was shown that at least part of the missing intensity in the merged beam experiments could be found in strong photofragmentation channels.26 In the present work, we have investigated the photoionization of C60+ using both merged beam and ion trap experiments. In addition, we propose a method for measuring absolute photoionization cross sections using ion traps. We show that this method provides results that compare favorably with real-time time-dependent density functional theory (rtTDDFT) calculations and appear to be the most accurate absolute ionization cross section for the C60 radical cation reported so far. Also, the adiabatic ionization energy of the radical cation, which is the second ionization energy of C60, is measured. The ion trap experimental setup has been described in detail elsewhere.27−29 Briefly, we use a commercial linear ion trap

ince its discovery, Buckminsterfullerene and its ions have attracted much interest especially for their spectroscopic applications.1−3 However, determination of spectroscopic properties of ions is difficult experimentally and consequently usually derived from theoretical calculations. Most of the knowledge of ion photoionizaton has been obtained using the so-called merged beam technique.4−8 This method is based on the spatial overlap of a high-energy ion beam with a beam of probe particles such as electrons or photons. It was mainly applied to study atomic spectroscopy and has also allowed photoelectron spectra of ions to be measured.9−14 Late, use of ion trapping techniques appeared as a complementary tool for atomic and cluster photoionization spectroscopy.15,16 Although some measurements of the attenuation of the probe photon beam through stored ions have been reported,17 most of the trapping techniques rely on action spectroscopy. Recently, the C60+ radical ion was confirmed to be responsible for two diffuse interstellar bands observed in 1994 and so far not assigned18 using action spectroscopy of complex ions of helium−fullerene stored in ion traps. Indeed, it is expected that fullerenes and other carbon-containing species exist in the Interstellar medium mostly under ionic form.18,19 Also, it has been shown that fullerene cations exhibit a linear wavelength shift when solvated in helium nanodroplets,20 which can be predicted accurately. An absolute photoionization cross section of fullerene ions has been reported in several previous works using the merged beam method.21−23 The C60+ ionization cross section showed a maximum at around 22 eV, which was assigned to excitation of the surface plasmon, and a second feature at around 40 eV was © XXXX American Chemical Society

Received: November 2, 2016 Accepted: December 6, 2016

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DOI: 10.1021/acs.jpclett.6b02558 J. Phys. Chem. Lett. 2017, 8, 7−12

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The Journal of Physical Chemistry Letters

Table 1. Ionization Energies of the C60+ Radical Ion (Second Ionization Energy of C60) in eV

coupled to a VUV synchrotron radiation beamline (DESIRS) at the SOLEIL facility30 to irradiate ions in the 10−25 eV photon energy range. The precursor C60+ ions are produced by atmospheric pressure photoionization from a solution of C60 in toluene using a krypton lamp at 10.6 eV. The beamline is equipped with a gas filter, which removes the higher order of the source and guarantees spectral purity. The merged beam measurements have been made on the MAIA31 setup at the PLEIADES beamline. In order to ensure spectral purity, a magnesium filter was inserted in the optical path. Merged beam experiments provide absolute photoionization cross sections, as presented in Figure 1. Our measurements

C60+

SCF-LDAa

LCAOa

rt-LSDAb

rt-PBEb

exp. AEc

11.7

11.3

10.8

10.6

10.5 ± 0.1

a

From ref 32. bThis work, using cc-pVTZ geometry. cAppearance energy from ion trap experiments.

this work is the first spectroscopic determination of the second ionization energy of the C60 molecule. Indeed, several indirect measurements have been performed by electron or photon impact involving multiple ionizations of the neutral molecule and range from 10.3 to 11.9 eV. Charge stripping33−35 experiments gave inconsistent results ranging from 8.5 ± 0.5 up to 12.25 ± 0.5 eV. The charge exchange36,37 method underestimates the ionization energy at 9.7 ± 0.2 and 9.59 ± 0.11 eV. Above the threshold, the cross section increases monotonically up to a maximum of 1473 Mb at 22 eV, close to the cross section of neutral C60, which peaks at around 1500 Mb at 22 eV.24 This behavior is very different from that of the electron impact cross section, which plateaus at around 2000 Mb from 50 eV up to several hundred eV.38 Moreover, electron impact studies39 have reported numerous fragmentations and dissociation channels similarly with the photon ionization.26 Although the location of the maximum of the cross section agrees with the merged beam data22 (yellow and green traces in Figure 1), the magnitude of the present ion trap measurements is 2.7 times larger than the merged beam data. We carried out realtime TDDFT calculations on both C60 and C60+ because these kinds of calculations are known to produce accurate photoabsorption cross sections.40 The theoretical absolute photoabsorption cross section of the radical cation of C60 is presented in Figure 1 (blue trace). It displays many more structures, but this is a well-known artifact of the technique.41 However, the envelope of the cross secion is correct. Both calculations on neutral C60 and C60+ produce similar cross sections, and the electronic sum rules differ from those of a single electron. The magnitude of the theoretical photoabsorption cross section, which gives an upper limit to the photoionization cross section, is in excellent agreement with the present data (Figures 1 and S1) and also with previous TDLDA calculations.22 Scully and co-workers22 suggested that the discrepancy between their measurements and theoretical results could be attributed to the existence of strong fragmentation channels not measured in their experiment. This hypothesis was recently strengthened by the observation of numerous fragmentation channels in the merged beam experiment.26 We found with our merged beam setup the rate for production of the C582+ fragment at a 25 eV photon energy to be 5% of that of the C602+ dication produced by photoionization, in agreement with observations from Baral et al.26 However, in the present ion trap experiment, no fragment ions were produced below 25 eV. Another possible cause for this discrepancy could be the presence of higher-order radiation in the merged beam setup that could affect the measurements. We have carried out similar merged beam experiments as those of the literature with the insertion of a 1500 Å thick magnesium filter in the optical path. This material filters out all radiation above 50 eV, ensuring spectral purity between 25 and 50 eV. Our measurements presented in Figure 1 (green circles) are in good agreement (within the error bars) with the previous merged beam data (yellow symbols). It was verified using a magnetic bottle

Figure 1. Photoionization cross section of the C60+ ion measured using the present ion trap and merged beam setup and comparison to the literature cross section from refs 21 and 22 and with present rtTDDFT photoabsorption cross section calculations.

with the merged beam setup (green symbols) confirm the magnitude of the previously reported photoionization cross section21,22,26 using the same technique. Hitherto, mainly relative cross sections have been obtained from ion trap experiments in the UV and VUV domains. However, provided that the geometries of the photon beam and the ion packet are known, along with the absolute photon flux, the relative cross section can be put on an absolute scale according to the following equation derived from the kinetic equations (see the Supporting Information) and compared to existing absolute values derived from merged beam experiments. 1 ln(1 + εrelIλIon /IλPrecursor) σλIon = t Φeff λ precursor Here, the ratio IIon is the relative abundance of the λ /Iλ radical dication produce by photoionization of the precursor ion, t is the irradiation time, Φeff λ is the absolute photon flux normalized by the area of the photon beam, and εrel is the relative ion detection efficiency for production of the precursor ion. From this, the absolute cross section for photoionization of C60+, σIon λ , can be calculated. The absolute photoionization cross section derived using the above equation is presented in Figure 1 (red curve). The ionization threshold is measured at 10.5 ± 0.1 eV and compared with literature data in Table 1. Theoretical calculations32 correspond to vertical ionization energies, which unsurprisingly appear higher than the adiabatic ionization energy measured experimentally. To our knowledge,

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Figure 2. Mass spectra for C60+ (a) from the ECR source on the merged beam setup and (b) from the atmospheric pressure photoionization source on the ion trap experiment. Both spectra have been scaled to present the same region m/z.

Figure 3. Theoretical rt-TDDFT photoabsorption spectra for C60+ with increasing internal energy. The inset shows the photoabsorption cross sections averaged in the 20−24 eV range as a function of the energy.

with increasing cross sections. As a consequence, the photoabsorption cross section at 22 eV is lowered, as seen in Figure 3 where the results of the calculations are compared. We believe that such a phenomenon is responsible for the low cross section observed in merged beam experiments, provided that some excited states are stable enough to survive down to the interaction region (the time-of-flight of the ions was around 250 μs in our setup). In the plasmon resonance framework, the population of the electronic excited state would remove electrons involved in the ionization of the plasmon resonance and thus lower the oscillator strength associated with the 22 eV absorption band. In fact, the merged beam cross sections match almost perfectly 60 times the photoionization cross section of the carbon atom (around 500 Mb at 22 eV),44 suggesting that the surface plasmon resonance is difficult to observe in these experiments in the photoionization channel, but that its oscillator strength is lowered by the presence of ions in highly excited states and redistributed over a wealth of fragmentation pathways. In conclusion, we have demonstrated that ion trap-based action spectroscopy can be used to determine the accurate absolute photoionization cross section of the C60+ cation. Our new absolute values solve a discrepancy between experiment and theory. Moreover, we do not observe any fragmentation in the ion trap experiment, indicating that the precursor ions are much colder than those produce using ECR sources. It appears that the use of a high-current and high-temperature ECR ion source on merged beam setups is not well adapted to studies on

electron spectrometer that photons diffracted at higher order by the monochromator and not stopped by the filter contributed less than 1% to the cross section. These observations rule out higher-order radiation as a possible cause of error. Because the technology used for merged beam measurements seems to produce an erroneous cross section, the cause of the error should be specific for the method. In both the previous and present merged beam experiments, the C60+ ions were produced using an electron cyclotron resonance (ECR) ion source. This kind of source, optimized for the production of multiply charged atomic ions, is known to produce ions in highly excited states. This effect has already been identified as a drawback in comparison to ion trapping methods.6,15,42 Figure 2 compares the mass spectra from the ion source of both the merged beam and ion trap setup at SOLEIL. The atmospheric photoionization source produce cold C60 cations, which can be stored in the trap without producing any fragments (Figure 2b). In contrast, although less than 1 mW of RF power was injected in the ion source to produce the ions, the ECR source produces fairly hot C60 cations, which undergo extensive fragmentation, as seen in Figure 2a. It can be estimated that internal energies of at least one hundred eV are needed to produce such a fragmentation pattern.43 In order to check whether production of metastable excited species could affect the photoabsorption cross section of C60+, series of rt-TDDFT calculations using Gaussian smearing functions of increasing energy have been carried out. Increasing the smearing energy produces low-energy absorption bands 9


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The Journal of Physical Chemistry Letters large molecular targets, while ion trap setups appear very promising, allowing the precursor ion to be efficiently cooled before spectroscopic interrogation. Our method to derive absolute data from ion trap experiments complements previously reported IR−UV double-resonance determination of absolute vibrational absorption cross sections45 and is applicable to the study of other photochemical processes such as photodissociation or photodetachment molecular targets and clusters46 that can be produced by modern ionization sources and for which absolute cross sections are largely unknown.

using the same functionals. The wave functions were calculated at discretized values on a uniform spherical grid of 12 Å with 0.15 Å spacing. The 1s electrons were replaced by normconserving Trouiller−Martin pseudopotentials.59 A time integration length of 10 ℏ/eV was used for the propagation with a 0.001 time step. The absorption cross sections were obtained from the imaginary part of the dynamic polarization.

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ASSOCIATED CONTENT

S Supporting Information *

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.6b02558. Theoretical photoabsorption cross sections of C60 and C60+, equations for the absolute photoionization cross section from ion trap measurements, and estimation of the experimental errors on the ion trap measurements (PDF)

EXPERIMENTAL SECTION The ion trap experimental setup is based on the coupling of a linear ion trap mass spectrometer (LTQ XL, Thermo Electron, San Jose, CA, USA) to the DESIRS30 VUV beamline at the SOLEIL synchrotron radiation facility (France), as described in detail elsewhere.27 An atmospheric photoionization source fitted with a krypton discharge lamp was used to ionize C60 from a 0.1 mg/mL solution in toluene. Both toluene and C60 were purchased from Sigma-Aldrich. The precursor ion at m/z 720 was selected, and the mass spectrometer was tuned in the collision-induced dissociation mode, with a 5 Da isolation width, the collision energy set to zero, and a 500 ms activation time. The photon beam was injected along the ion trap axis from the backside of the spectrometer. An argon-filled gas filter was used to suppress the high harmonics of the photon source that would be transmitted by the grating of the monochromator in the 8−16 eV photon energy range. Above 15 eV, the optics of the beamline naturally filtered out the higher-order radiation. The typical spectral bandwidth was in the 10 meV range. To allow a precise irradiation window, we used an electromechanical shutter triggered by the LTQ signal.47 The photon flux was measured in the 1011−1012 ph/s range using a calibrated photodiode (AXUV, International Radiation Detectors) placed just before the entrance of the ions trap. Detector gain dependency as a function of mass and charge48 was used to get the relative ion detection efficiency. The energy step was 250 meV. The photon profile was measured using a VUV camera49,50 placed at the position of the ion trap over the photon energy range covered. The area was measured by counting the number of pixels having more than 85% of the maximum intensity. Merged beam experiments have been realized on the MAIA setup at the PLEAIDES beamline at SOLEIL.51 Briefly, the ions were produced in a 12.6 GHz ECR ion source. Less than 1 mWatt was necessary to produce a C60+ ion current of 2 nA in the interaction region. The extraction voltage was set to 2 kV and m/z selected by a magnetic sector. The ions were then merged with the photon beam over 60 cm. The parent ions were collected on a Faraday cup and the photoions detected on microchannel plates. Absolute cross sections were determined using the classical procedure.51 The accuracy on the cross section was estimated to be in the 20−25% range, with the main contributions due to beam overlap and detector efficiency determinations. The photon flux was measured in the 1011− 1012 ph/s range using a calibrated photodiode (SXUV, International Radiation Detectors). The energy step was 0.5 eV. The typical spectral bandwidth was in the 34 meV range. The geometries of the neutral C60 (Ih) and of the C60 (D5d) radical ion52 were optimized using the GAMESS-US package53 at the (U)LSDA54,55 (SVWN5) and (U)PBE56 levels of theory using Dunning’s cc-pVTZ basis set.57 The rt-TDDFT calculations were performed using the OCTOPUS package58

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AUTHOR INFORMATION

Corresponding Authors

*E-mail: [email protected] (A.G.). *E-mail: [email protected] (J.-M.B). ORCID

Alexandre Giuliani: 0000-0003-1710-4933 Notes

The authors declare no competing financial interest.

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ACKNOWLEDGMENTS This work was partially supported by the Agence Nationale de la Recherche Scientifique, France, under Project Number ANR08-BLAN-0065. SOLEIL support is acknowledged under Project No. 99130039. We are heavily indebted to Laurent Nahon and Jean-François Gil for their help and support during beam time. We also thank the general technical staff of SOLEIL for running the facility. D.D. acknowledges support from the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d’Investissement d’Avenir) under Contract No. ANR-10-LABX-005 and by the Regional Council “Nord-Pas de Calais” and the “European Funds for Regional Economic Development” (FEDER). This work was performed using HPC resources from GENCICINES (Grant 2016-088620). The Centre de Ressources Informatiques (CRI) of the Université of Lille also provided computing time. A.G. thanks Philip. M. Remes (Thermo Fisher Scientific, San José, CA) and Marie-Pierre Pavageau (Thermo Fisher Scientific, France) for providing gain functions for the mass spectrometer.

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REFERENCES

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Photoionization of the Buckminsterfullerene Cation - The Journal of

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