Calculation of images of oriented C_60 molecules using molecular orbital theory
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...
| Main Authors: | , , |
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| Format: | Article |
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Americal Physical Society
2010
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| Online Access: | https://eprints.nottingham.ac.uk/1328/ |
| _version_ | 1848790586542260224 |
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| author | Hands, Ian D. Dunn, Janette L. Bates, Colin A. |
| author_facet | Hands, Ian D. Dunn, Janette L. Bates, Colin A. |
| author_sort | Hands, Ian D. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T18:14:58Z |
| format | Article |
| id | nottingham-1328 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T18:14:58Z |
| publishDate | 2010 |
| publisher | Americal Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-13282020-05-04T20:25:32Z https://eprints.nottingham.ac.uk/1328/ Calculation of images of oriented C_60 molecules using molecular orbital theory Hands, Ian D. Dunn, Janette L. Bates, Colin A. 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. Americal Physical Society 2010 Article PeerReviewed 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 fullerene STM molecular orbital theory http://link.aps.org/doi/10.1103/PhysRevB.81.205440 10.1103/PhysRevB.81.205440 10.1103/PhysRevB.81.205440 10.1103/PhysRevB.81.205440 |
| spellingShingle | fullerene STM molecular orbital theory Hands, Ian D. Dunn, Janette L. Bates, Colin A. Calculation of images of oriented C_60 molecules using molecular orbital theory |
| title | Calculation of images of oriented C_60 molecules using molecular orbital theory |
| title_full | Calculation of images of oriented C_60 molecules using molecular orbital theory |
| title_fullStr | Calculation of images of oriented C_60 molecules using molecular orbital theory |
| title_full_unstemmed | Calculation of images of oriented C_60 molecules using molecular orbital theory |
| title_short | Calculation of images of oriented C_60 molecules using molecular orbital theory |
| title_sort | calculation of images of oriented c_60 molecules using molecular orbital theory |
| topic | fullerene STM molecular orbital theory |
| url | https://eprints.nottingham.ac.uk/1328/ https://eprints.nottingham.ac.uk/1328/ https://eprints.nottingham.ac.uk/1328/ |