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Calculation of images of oriented C_60 molecules using molecular orbital theory

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

Authors

Ian D. Hands

Janette L. Dunn janette.dunn@nottingham.ac.uk

Colin A. Bates colin.bates@nottingham.ac.uk

Abstract

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 the interaction of the molecule with the substrate is treated purely from the basis of
symmetry using group theoretical methods. The resulting electron distributions are then used to generate
idealized images which represent how the molecule may appear when observed in a scanning tunneling
microscope (STM) experiment. Comparison is made with STM images appearing in the literature. It is found
that the more complicated ab initio methods usually employed to simulate STM images are not required in
order to match observed results. Furthermore, we find that an unequivocal identification of the orbitals responsible
for a given STM image cannot be made from analysis of the STM image alone.

Journal Article Type Article
Publication Date Jan 1, 2010
Journal Physical Review B
Print ISSN 2469-9950
Electronic ISSN 1098-0121
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 81
Issue 20
DOI https://doi.org/10.1103/PhysRevB.81.205440
Keywords fullerene, STM, molecular orbital theory
Publisher URL http://link.aps.org/doi/10.1103/PhysRevB.81.205440
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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