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Vibronic Interactions and the Jahn-Teller Effect pp 215–229Cite as

C60 Molecules on Surfaces: The Role of Jahn–Teller Effects and Surface Interactions

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Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 23))

Abstract

The molecular orbitals of fullerene molecules on surface substrates can be imaged experimentally using scanning tunnelling microscopy (STM). The observed images are influenced by interactions with the substrate. In addition, for fullerene ions, splitting of the orbitals by the Jahn–Teller (JT) effect also affects the observed images. In this work, we consider the effect of both static and dynamic JT interactions on the images that are expected to be obtained from the fullerene anion C60 −, taking into account interactions with the substrate. Our method is to use Hückel molecular orbital (HMO) theory, which is very simple and quick to implement on a desktop computer. Although our approach is not as rigorous as using density functional theory (DFT), the predicted STM images are almost indistinguishable from published DFT images. Furthermore, it readily allows us to explore different situations, such as different adsorption geometries. Our results are also compared with experimental and simulated STM images in the literature.

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Acknowledgements

We wish to thank the UK Engineering and Physical Sciences Research Council for supporting this work (Grant EP/E030106/1).

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Authors and Affiliations

  1. School of Physics and Astronomy, University of Nottingham, Nottingham, UK

    Janette L. Dunn, Ian D. Hands & Colin A. Bates

Authors
  1. Janette L. Dunn
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  2. Ian D. Hands
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  3. Colin A. Bates
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Corresponding author

Correspondence to Janette L. Dunn .

Editor information

Editors and Affiliations

  1. Inst. of General & Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, 1113, Bulgaria

    Mihail Atanasov

  2. , Chemistry, University of Fribourg, Ch. du Musee 9, Fribourg, 1700, Switzerland

    Claude Daul

  3. Paul Scherrer Institut, Villigen PSI, 5232, Switzerland

    Philip L.W. Tregenna-Piggott

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Dunn, J.L., Hands, I.D., Bates, C.A. (2011). C60 Molecules on Surfaces: The Role of Jahn–Teller Effects and Surface Interactions. In: Atanasov, M., Daul, C., Tregenna-Piggott, P. (eds) Vibronic Interactions and the Jahn-Teller Effect. Progress in Theoretical Chemistry and Physics, vol 23. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-2384-9_11

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