Calculation of images of oriented C_60 molecules using molecular orbital theory

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

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.

Citation

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

• Journal Article Type: Article
• Publication Date: Jan 1, 2010
• Deposit Date: Jun 18, 2010
• Publicly Available Date: Jun 18, 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
• Public URL: https://nottingham-repository.worktribe.com/output/1012728
• Publisher URL: http://link.aps.org/doi/10.1103/PhysRevB.81.205440