Details

Autor(en) / Beteiligte

• García-Fernández, C
• Sierda, Emil
• Abadía, Mikel
• Bugenhagen, Bernhard
• Prosenc, Marc Heinrich
• Wiesendanger, Roland
• Bazarnik, Maciej
• Ortega, José Enrique
• Brede, Jens
• Matito, Eduard
• Arnau, Andrés

Titel

Exploring the Relation Between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers

Ist Teil von

• Journal of physical chemistry. C, 2017-12, Vol.121 (48), p.27118-27125

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2017

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.