dc.contributor.author | Martin, JW | |
dc.contributor.author | Slavchov, RI | |
dc.contributor.author | Yapp, EKY | |
dc.contributor.author | Akroyd, J | |
dc.contributor.author | Mosbach, S | |
dc.contributor.author | Kraft, M | |
dc.date.accessioned | 2019-03-01T11:24:48Z | |
dc.date.available | 2019-03-01T11:24:48Z | |
dc.date.issued | 2017-12-07 | |
dc.identifier.citation | The Polarization of Polycyclic Aromatic Hydrocarbons Curved by Pentagon Incorporation: The Role of the Flexoelectric Dipole Jacob W. Martin, Radomir I. Slavchov, Edward K. Y. Yapp, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft The Journal of Physical Chemistry C 2017 121 (48), 27154-27163 DOI: 10.1021/acs.jpcc.7b09044 | en_US |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | https://qmro.qmul.ac.uk/xmlui/handle/123456789/55626 | |
dc.description.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. | en_US |
dc.format.extent | 27154 - 27163 | |
dc.publisher | American Chemical Society | en_US |
dc.relation.ispartof | JOURNAL OF PHYSICAL CHEMISTRY C | |
dc.rights | This is a pre-copyedited, author-produced version of an article accepted for publication in J. Phys. Chem. C following peer review. The version of record is available https://pubs.acs.org/doi/10.1021/acs.jpcc.7b09044 | |
dc.title | The Polarization of Polycyclic Aromatic Hydrocarbons Curved by Pentagon Incorporation: The Role of the Flexoelectric Dipole | en_US |
dc.type | Article | en_US |
dc.rights.holder | Copyright © 2017 American Chemical Society | |
dc.identifier.doi | 10.1021/acs.jpcc.7b09044 | |
pubs.author-url | http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000417671500062&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=612ae0d773dcbdba3046f6df545e9f6a | en_US |
pubs.issue | 48 | en_US |
pubs.notes | Not known | en_US |
pubs.publication-status | Published | en_US |
pubs.volume | 121 | en_US |
rioxxterms.funder | Default funder | en_US |
rioxxterms.identifier.project | Default project | en_US |