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Interactions between a water molecule and C 60 in the endohedral fullerene H2O@C60 (2019)
Journal Article
Rashed, E., & Dunn, J. L. (2019). Interactions between a water molecule and C 60 in the endohedral fullerene H2O@C60. Physical Chemistry Chemical Physics, 21(6), 3347-3359. https://doi.org/10.1039/C8CP04390F

A water molecule encapsulated inside a C 60 fullerene cage behaves almost like an asymmetric top rotor, as would be expected of an isolated water molecule. However, inelastic neutron scattering (INS) experiments show evidence of interactions between... Read More about Interactions between a water molecule and C 60 in the endohedral fullerene H2O@C60.

Evidence for Jahn-Teller effects in endohedral fullerenes (2018)
Journal Article
Dunn, J. L., & Rashed, E. (2018). Evidence for Jahn-Teller effects in endohedral fullerenes. Journal of Physics: Conference Series, 1148(1), https://doi.org/10.1088/1742-6596/1148/1/012003

Endohedral fullerenes can be formed by encapsulating one or more atom or molecule inside the cavity of the fullerene molecule. When a light molecule is encapsulated, it will remain close to the centre of the fullerene molecule without any strong inte... Read More about Evidence for Jahn-Teller effects in endohedral fullerenes.

A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies (2016)
Journal Article
Leaf, J., Stannard, A., Jarvis, S. P., Moriarty, P., & Dunn, J. L. (2016). A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies. Journal of Physical Chemistry C, 120(15), https://doi.org/10.1021/acs.jpcc.6b00638

Orientational ordering of C60 molecules within monolayer and multilayer islands is a regularly observed phenomenon in scanning tunnelling microscopy (STM) studies. Here we simulate the orientational ordering seen in STM images via a novel combination... Read More about A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies.

Visualizing the orientational dependence of an intermolecular potential (2016)
Journal Article
Jarvis, S. P., Rashid, M. A., Sweetman, A., Rashid, M. A., Jarvis, S. P., Dunn, J. L., …Moriarty, P. (2016). Visualizing the orientational dependence of an intermolecular potential. Nature Communications, 7, Article 10621. https://doi.org/10.1038/ncomms10621

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-di... Read More about Visualizing the orientational dependence of an intermolecular potential.

Intermolecular artifacts in probe microscope images of C60 assemblies (2015)
Journal Article
Jarvis, S. P., Rashid, M. A., Sweetman, A., Leaf, J., Taylor, S., Moriarty, P., & Dunn, J. (2015). Intermolecular artifacts in probe microscope images of C60 assemblies. Physical review B: Condensed matter and materials physics, 92(24), https://doi.org/10.1103/PhysRevB.92.241405

Claims that dynamic force microscopy has the capability to resolve intermolecular bonds in real space continue to be vigorously debated. To date, studies have been restricted to planar molecular assemblies with small separations between neighboring m... Read More about Intermolecular artifacts in probe microscope images of C60 assemblies.

Jahn-Teller effects and surface interactions in multiply-charged fullerene anions and the effect on scanning tunneling microscopy images (2015)
Journal Article
Dunn, J. L., Alqannas, H. S., & Lakin, A. J. (2015). Jahn-Teller effects and surface interactions in multiply-charged fullerene anions and the effect on scanning tunneling microscopy images. Chemical Physics, 460, 14-25. https://doi.org/10.1016/j.chemphys.2015.05.016

We investigate the combined effects of Jahn-Teller (JT) coupling and interactions with a surface substrate on fullerene anions C$_{60}^{2-}$ to C$_{60}^{4-}$. JT coupling alone causes the C$_{60}$ ions to instantaneously distort from the icosahedral... Read More about Jahn-Teller effects and surface interactions in multiply-charged fullerene anions and the effect on scanning tunneling microscopy images.

Interplay between Coulomb and Jahn-Teller effects in icosahedral systems with triplet electronic states coupled to h-type vibrations (2013)
Journal Article
Alqannas, H. S., Lakin, A. J., Farrow, J. A., & Dunn, J. L. (2013). Interplay between Coulomb and Jahn-Teller effects in icosahedral systems with triplet electronic states coupled to h-type vibrations. Physical Review B, 88(16), https://doi.org/10.1103/PhysRevB.88.165430

We will consider the role played by electron-vibration and electron-electron interactions, through Jahn-Teller (JT) and Coulomb interactions, respectively, in icosahedral systems in which triplet electronic states are coupled to hg-type vibrations. S... Read More about Interplay between Coulomb and Jahn-Teller effects in icosahedral systems with triplet electronic states coupled to h-type vibrations.

Manifestation of dynamic Jahn-Teller distortions and surface interactions in scanning tunnelling microscopy images of fullerene anion C?60 (2012)
Journal Article
Dunn, J. L., Lakin, A. J., & Hands, I. D. (2012). Manifestation of dynamic Jahn-Teller distortions and surface interactions in scanning tunnelling microscopy images of fullerene anion C?60. New Journal of Physics, 14, Article 083038. https://doi.org/10.1088/1367-2630/14/8/083038

Using scanning tunnelling microscopy (STM), it is possible to observe detailed structure of the molecular orbitals (MOs) of fullerene anions C−60. However, understanding the experimental observations is not straightforward because of the inherent pre... Read More about Manifestation of dynamic Jahn-Teller distortions and surface interactions in scanning tunnelling microscopy images of fullerene anion C?60.

A pictorial visualization of normal mode vibrations of the fullerene C_60 molecule in terms of vibrations of a hollow sphere (2010)
Journal Article
Dunn, J. L. (2010). A pictorial visualization of normal mode vibrations of the fullerene C_60 molecule in terms of vibrations of a hollow sphere. Journal of Chemical Education, https://doi.org/10.1021/ed100263f

Understanding the normal mode vibrations of a molecule is important in the analysis of vibrational spectra. However, the complicated 3D motion of large molecules can be difficult to interpret. We show how images of normal modes of the fullerene molec... Read More about A pictorial visualization of normal mode vibrations of the fullerene C_60 molecule in terms of vibrations of a hollow sphere.

The effect of cooperative Jahn–Teller interactions on C60− anions (2010)
Journal Article
Moujaes, E. A., & Dunn, J. L. (2010). The effect of cooperative Jahn–Teller interactions on C60− anions. Journal of Physics: Condensed Matter, 22(8), https://doi.org/10.1088/0953-8984/22/8/085007

Singly charged buckminsterfullerene anions, C60−, are subject to a strong intramolecular T [circle times] h Jahn–Teller (JT) effect. When such ions interact with other C60− ions in a solid through a cooperative JT effect, they will be subject to an... Read More about The effect of cooperative Jahn–Teller interactions on C60− anions.

Calculation of images of oriented C_60 molecules using molecular orbital theory (2010)
Journal Article
Hands, I. D., Dunn, J. L., & Bates, C. A. (2010). Calculation of images of oriented C_60 molecules using molecular orbital theory. Physical Review B, 81(20), https://doi.org/10.1103/PhysRevB.81.205440

Using Hückel molecular-orbital theory, images are created to represent the electron distributions expected for a C60 molecule adsorbed on a substrate. Three different orientations of the C60 molecule on the substrate are considered. The effect of t... Read More about Calculation of images of oriented C_60 molecules using molecular orbital theory.