Research Repository

See what's under the surface


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. doi: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

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), doi: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

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), doi:10.1021/acs.jpcc.6b00638. ISSN 1932-7447

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

Visualizing the orientational dependence of an intermolecular potential (2016)
Journal Article
Sweetman, A., Rashid, M. A., Jarvis, S. P., Dunn, J. L., Rahe, P., & Moriarty, P. (2016). Visualizing the orientational dependence of an intermolecular potential. Nature Communications, 7, doi:10.1038/ncomms10621. ISSN 2041-1723

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

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), doi:10.1103/PhysRevB.92.241405. ISSN 1098-0121

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

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. doi: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

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), doi:10.1103/PhysRevB.88.165430. ISSN 2469-9950

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

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, doi:10.1088/1367-2630/14/8/083038. ISSN 1367-2630

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

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, doi:10.1021/ed100263f. ISSN 0021-9584

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

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), doi:10.1088/0953-8984/22/8/085007. ISSN 0953-8984

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

Jahn-Teller effects in molecules on surfaces with specific application to C_60 (2010)
Book
Hands, I. D., Dunn, J. L., Rawlinson, C. S., & Bates, C. A. (2010). Jahn-Teller effects in molecules on surfaces with specific application to C_60. In D. R. Yarkony, H. Köppel, & H. Barentzen (Eds.), The Jahn-Teller effect: fundamentals and implications for physics and chemistrySpringer-Verlag

Scanning tunnelling microscopy (STM) is capable of imaging molecules adsorbed onto surfaces with su±cient resolution as to permit intramolecular features to be discerned. Therefore, imaging molecules subject to the Jahn-Teller (JT) effect could, in... Read More

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), doi:10.1103/PhysRevB.81.205440. ISSN 2469-9950

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