Please use this identifier to cite or link to this item: https://hdl.handle.net/10356/90093
Title: The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole
Authors: Martin, Jacob W.
Slavchov, Radomir I.
Yapp, Edward K. Y.
Akroyd, Jethro
Mosbach, Sebastian
Kraft, Markus
Keywords: Vector
Polyaromatic Hydrocarbon
DRNTU::Engineering::Chemical engineering
Issue Date: 2017
Source: 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
Series/Report no.: Journal of Physical Chemistry C
Abstract: 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.
URI: https://hdl.handle.net/10356/90093
http://hdl.handle.net/10220/48389
ISSN: 1932-7447
DOI: http://dx.doi.org/10.1021/acs.jpcc.7b09044
Rights: © 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.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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