Calculation of images of oriented C_60 molecules using molecular orbital theory

Hands, Ian D., Dunn, Janette L. and Bates, Colin A. (2010) Calculation of images of oriented C_60 molecules using molecular orbital theory. Physical Review B, 81 (20). p. 205440. ISSN 1098-0121

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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.

Item Type: Article
Keywords: fullerene, STM, molecular orbital theory
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Physics and Astronomy
Identification Number:
Depositing User: Dunn, Dr Janette L
Date Deposited: 18 Jun 2010 14:33
Last Modified: 04 May 2020 20:25

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