2024-03-28T23:58:28Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1766682020-12-13T09:10:06Zcom_10261_115com_10261_3col_10261_368
DIGITAL.CSIC
author
García-Fernández, Carlos
author
Sierda, Emil
author
Abadia, Mikel
author
Bugenhagen, Bernhard
author
Prosenc, Marc Heinrich
author
Wiesendanger, Roland
author
Bazarnik, Maciej
author
Ortega, J. Enrique
author
Brede, Jens
author
Matito, Eduard
author
Arnau, Andrés
funder
Eusko Jaurlaritza
funder
European Commission
funder
Ministerio de Economía y Competitividad (España)
funder
Universidad del País Vasco
funder
Office of Naval Research (US)
funder
German Research Foundation
2019-02-25T11:41:13Z
2019-02-25T11:41:13Z
2017
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/10.13039/501100003329http://dx.doi.org/10.13039/501100000780http://dx.doi.org/10.13039/100000006http://dx.doi.org/10.13039/501100001659http://dx.doi.org/10.13039/501100003086
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.
eng
closedAccess
Exploring the relation between intramolecular conjugation and band dispersion in one-dimensional polymers
artículo
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URL
https://digital.csic.es/bitstream/10261/176668/1/accesoRestringido.pdf
File
MD5
42637ae8545636bc41605c1740a9a84e
15753
application/pdf
accesoRestringido.pdf