Comparing Empty and Filled Fullerene Cages with High-Resolution Trapped Ion Mobility Spectrometry
- Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT) (Germany)
- Institute of Physical Chemistry, Karlsruhe Institute of Technology (KIT) (Germany)
We have used trapped ion mobility spectrometry (TIMS) to obtain highly accurate experimental collision cross sections (CCS) for the fullerene C{sub 80}{sup −} and the endohedral metallofullerenes La{sub 2}@C{sub 80}{sup −}, Sc{sub 3}N@C{sub 80}{sup −}, and Er{sub 3}N@C{sub 80}{sup −} in molecular nitrogen. The CCS values of the endohedral fullerenes are 0.2% larger than that of the empty cage. Using a combination of density functional theory and trajectory calculations, we were able to reproduce these experimental findings theoretically. Two effects are discussed that contribute to the CCS differences: (i) a small increase in fullerene cage size upon endohedral doping and (ii) charge transfer from the encapsulated moieties to the cage thus increasing the attractive charge-induced dipole interaction between the (endohedral) fullerene ion and the nitrogen bath gas molecules. .
- OSTI ID:
- 22925080
- Journal Information:
- Journal of the American Society for Mass Spectrometry, Journal Name: Journal of the American Society for Mass Spectrometry Journal Issue: 10 Vol. 30; ISSN 1044-0305; ISSN JAMSEF
- Country of Publication:
- United States
- Language:
- English
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