2024-03-28T17:14:17Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1766682020-12-13T09:10:06Zcom_10261_115com_10261_3col_10261_368
Exploring the relation between intramolecular conjugation and band dispersion in one-dimensional polymers
García-Fernández, Carlos
Sierda, Emil
Abadia, Mikel
Bugenhagen, Bernhard
Prosenc, Marc Heinrich
Wiesendanger, Roland
Bazarnik, Maciej
Ortega, J. Enrique
Brede, Jens
Matito, Eduard
Arnau, Andrés
Eusko Jaurlaritza
European Commission
Ministerio de Economía y Competitividad (España)
Universidad del País Vasco
Office of Naval Research (US)
German Research Foundation
Making use of the inherent surface anisotropy of different high index surface planes vicinal to the low index Au(111) orientation, one-dimensional polymers have been synthesized following established procedures from two different precursor molecules. The successful polymerization of both 4,4″-dibromo-p-terphenyl and 5,5′-dibromo-salophenato-Co(II) precursors into poly(p-phenylene) and poly[salophenato-Co(II)], respectively, has been confirmed by scanning tunneling microscopy and low energy electron diffraction. Angle-resolved photoemission spectroscopy data reveal a highly dispersive band in the case of poly(p-phenylene) while no significant dispersion is resolved for poly[salophenato-Co(II)]. On the basis of density functional theory calculations, we explain this observation as a result of a high conjugation along the aromatic phenyl groups in poly(p-phenylene) that is absent in the case of poly[salophenato-Co(II)], where intramolecular conjugation is interrupted in the salophenato-Co(II) unit. Furthermore, we make use of multicenter and delocalization indexes to characterize the electron mobility (corresponding to a high band dispersion) along different paths associated with individual molecular orbitals.
The authors thank for technical and human support provided by IZO-SGI SGIker of UPV/EHU and European funding (ERDF and ESF). Financial support comes from Eusko Jaurlaritza (Basque Government) through the projects IT-588-13, IT-756-13, and IT621-13 as well as from the Spanish MINECO/FEDER through Grants MAT2013-46593-C6-4-P and MAT2016-78293-C6-6-R, as well as projects CTQ2014-52525-P and FIS2016-75862-P. E.S., M.B., and R.W. gratefully
acknowledge financial support from the Office of Naval Research via Grant N00014-16-1-2900 and the Deutsche Forschungsgemeinschaft via SFB668-B4.
Peer Reviewed
2019-02-25T11:41:13Z
2019-02-25T11:41:13Z
2017
2019-02-25T11:41:13Z
artículo
http://purl.org/coar/resource_type/c_6501
doi: 10.1021/acs.jpcc.7b08668
e-issn: 1932-7455
issn: 1932-7447
Journal of Physical Chemistry C 121(48): 27118-27125 (2017)
http://hdl.handle.net/10261/176668
10.1021/acs.jpcc.7b08668
http://dx.doi.org/10.13039/501100003329
http://dx.doi.org/10.13039/501100000780
http://dx.doi.org/10.13039/100000006
http://dx.doi.org/10.13039/501100001659
http://dx.doi.org/10.13039/501100003086
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info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-46593-C6-4-P
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2016-78293-C6-6-R
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-75862-P
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2014-52525-P
Sí
none
American Chemical Society