The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole
Curvature in polyaromatic hydrocarbons (PAHs), due to pentagon inclusion, produces a dipole moment that contributes significantly to self-assembly processes and adsorption at the surface of carbon materials containing curved structures. This work presents electronic structure calculations of the dip...
| Main Authors: | , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2019
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| Online Access: | https://hdl.handle.net/10356/90093 http://hdl.handle.net/10220/48389 |
| _version_ | 1826110240670613504 |
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| author | Martin, Jacob W. Slavchov, Radomir I. Yapp, Edward K. Y. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Martin, Jacob W. Slavchov, Radomir I. Yapp, Edward K. Y. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus |
| author_sort | Martin, Jacob W. |
| collection | NTU |
| description | Curvature in polyaromatic hydrocarbons (PAHs), due to pentagon inclusion, produces a dipole moment that contributes significantly to self-assembly processes and adsorption at the surface of carbon materials containing curved structures. This work presents electronic structure calculations of the dipole moment for 18 different curved PAH molecules for various numbers of pentagons and the total number of aromatic rings. A significant dipole moment was found that depends strongly on the number of aromatic rings (4–6.5 D for ring count 10–20). The main cause for the dipole is shown to be the π-electron flexoelectric effect. An atom-centered partial charge representation of the charge distribution in these molecules is insufficient to correctly describe their electrostatic potential; distributed multipoles were required instead. |
| first_indexed | 2024-10-01T02:31:09Z |
| format | Journal Article |
| id | ntu-10356/90093 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T02:31:09Z |
| publishDate | 2019 |
| record_format | dspace |
| spelling | ntu-10356/900932023-12-29T06:45:20Z The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole Martin, Jacob W. Slavchov, Radomir I. Yapp, Edward K. Y. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus School of Chemical and Biomedical Engineering Vector Polyaromatic Hydrocarbon DRNTU::Engineering::Chemical engineering Curvature in polyaromatic hydrocarbons (PAHs), due to pentagon inclusion, produces a dipole moment that contributes significantly to self-assembly processes and adsorption at the surface of carbon materials containing curved structures. This work presents electronic structure calculations of the dipole moment for 18 different curved PAH molecules for various numbers of pentagons and the total number of aromatic rings. A significant dipole moment was found that depends strongly on the number of aromatic rings (4–6.5 D for ring count 10–20). The main cause for the dipole is shown to be the π-electron flexoelectric effect. An atom-centered partial charge representation of the charge distribution in these molecules is insufficient to correctly describe their electrostatic potential; distributed multipoles were required instead. NRF (Natl Research Foundation, S’pore) Accepted version 2019-05-27T08:52:31Z 2019-12-06T17:40:31Z 2019-05-27T08:52:31Z 2019-12-06T17:40:31Z 2017 Journal Article Martin, J. W., Slavchov, R. I., Yapp, E. K. Y., Akroyd, J., Mosbach, S., & Kraft, M. (2017). The Polarization of Polycyclic Aromatic Hydrocarbons Curved by Pentagon Incorporation: The Role of the Flexoelectric Dipole. Journal of Physical Chemistry C, 121(48), 27154-27163. doi:10.1021/acs.jpcc.7b09044 1932-7447 https://hdl.handle.net/10356/90093 http://hdl.handle.net/10220/48389 10.1021/acs.jpcc.7b09044 en Journal of Physical Chemistry C © 2017 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.7b09044. 29 p. application/pdf |
| spellingShingle | Vector Polyaromatic Hydrocarbon DRNTU::Engineering::Chemical engineering Martin, Jacob W. Slavchov, Radomir I. Yapp, Edward K. Y. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole |
| title | The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole |
| title_full | The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole |
| title_fullStr | The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole |
| title_full_unstemmed | The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole |
| title_short | The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole |
| title_sort | polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation the role of the flexoelectric dipole |
| topic | Vector Polyaromatic Hydrocarbon DRNTU::Engineering::Chemical engineering |
| url | https://hdl.handle.net/10356/90093 http://hdl.handle.net/10220/48389 |
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