A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies
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 of Monte Carlo and Hückel theory methods and comp...
| Main Authors: | , , , , |
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| Format: | Article |
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American Chemical Society
2016
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| Online Access: | https://eprints.nottingham.ac.uk/33039/ |
| _version_ | 1848794544788733952 |
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| author | Leaf, Jeremy Stannard, Andrew Jarvis, Samuel Paul Moriarty, Philip Dunn, Janette L. |
| author_facet | Leaf, Jeremy Stannard, Andrew Jarvis, Samuel Paul Moriarty, Philip Dunn, Janette L. |
| author_sort | Leaf, Jeremy |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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 of Monte Carlo and Hückel theory methods and compare to experimental data. A measure of the repulsive interaction energy between two adjacent C60 molecules is pre-calculated by estimating and processing the electron density distribution between them. Many combinations of molecular orientations are considered to encompass all the detail of the molecular orbitals. Pre-calculated intermolecular interaction energies are inputted into a simulated C60 island. Here, the center position of each molecule is fixed, but the molecules are allowed to rotate freely around their centers. A minimum in the total island free energy is sought by sequentially picking molecules at random and rotating them according to their neighbours. Results show significant correlation with experimentally observed features in both mono and multilayered islands on a variety of different substrates. |
| first_indexed | 2025-11-14T19:17:53Z |
| format | Article |
| id | nottingham-33039 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:17:53Z |
| publishDate | 2016 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-330392020-05-04T17:45:35Z https://eprints.nottingham.ac.uk/33039/ A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies Leaf, Jeremy Stannard, Andrew Jarvis, Samuel Paul Moriarty, Philip Dunn, Janette L. 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 of Monte Carlo and Hückel theory methods and compare to experimental data. A measure of the repulsive interaction energy between two adjacent C60 molecules is pre-calculated by estimating and processing the electron density distribution between them. Many combinations of molecular orientations are considered to encompass all the detail of the molecular orbitals. Pre-calculated intermolecular interaction energies are inputted into a simulated C60 island. Here, the center position of each molecule is fixed, but the molecules are allowed to rotate freely around their centers. A minimum in the total island free energy is sought by sequentially picking molecules at random and rotating them according to their neighbours. Results show significant correlation with experimentally observed features in both mono and multilayered islands on a variety of different substrates. American Chemical Society 2016-04-21 Article PeerReviewed Leaf, Jeremy, Stannard, Andrew, Jarvis, Samuel Paul, Moriarty, Philip and Dunn, Janette L. (2016) A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies. Journal of Physical Chemistry C, 120 (15). pp. 8139-8147. ISSN 1932-7455 Fullerene C60 Monte-Carlo Huckel Orientational ordering STM http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.6b00638 doi:10.1021/acs.jpcc.6b00638 doi:10.1021/acs.jpcc.6b00638 |
| spellingShingle | Fullerene C60 Monte-Carlo Huckel Orientational ordering STM Leaf, Jeremy Stannard, Andrew Jarvis, Samuel Paul Moriarty, Philip Dunn, Janette L. A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies |
| title | A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies |
| title_full | A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies |
| title_fullStr | A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies |
| title_full_unstemmed | A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies |
| title_short | A combined Monte Carlo and Hückel theory simulation of orientational ordering in C60 assemblies |
| title_sort | combined monte carlo and hückel theory simulation of orientational ordering in c60 assemblies |
| topic | Fullerene C60 Monte-Carlo Huckel Orientational ordering STM |
| url | https://eprints.nottingham.ac.uk/33039/ https://eprints.nottingham.ac.uk/33039/ https://eprints.nottingham.ac.uk/33039/ |