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Exploring the relation between intramolecular conjugation and band dispersion in one-dimensional polymers

AuthorsGarcía-Fernández, Carlos; Sierda, Emil; Abadia, Mikel; Bugenhagen, Bernhard; Prosenc, Marc Heinrich; Wiesendanger, Roland; Bazarnik, Maciej; Ortega, J. Enrique ; Brede, Jens; Matito, Eduard; Arnau, Andrés
Issue Date2017
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 121(48): 27118-27125 (2017)
AbstractMaking 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.
Identifiersdoi: 10.1021/acs.jpcc.7b08668
e-issn: 1932-7455
issn: 1932-7447
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