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de la Llave E, Herrera SE, Adam C, et al. Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge. J Chem Phys. 2015;143(18):184703doi: 10.1063/1.4935364.
de la Llave, E., Herrera, S. E., Adam, C., Méndez De Leo, L. P., Calvo, E. J., & Williams, F. J. (2015). Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge. The Journal of chemical physics, 143(18), 184703. https://doi.org/10.1063/1.4935364
de la Llave, Ezequiel, et al. "Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge." The Journal of chemical physics vol. 143,18 (2015): 184703. doi: https://doi.org/10.1063/1.4935364
de la Llave E, Herrera SE, Adam C, Méndez De Leo LP, Calvo EJ, Williams FJ. Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge. J Chem Phys. 2015 Nov 14;143(18):184703. doi: 10.1063/1.4935364. PMID: 26567676.
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J Chem Phys. 2015 Nov 14;143(18):184703. doi: 10.1063/1.4935364.

Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge.

The Journal of chemical physics

Ezequiel de la Llave, Santiago E Herrera, Catherine Adam, Lucila P Méndez De Leo, Ernesto J Calvo, Federico J Williams

Affiliations

  1. INQUIMAE-CONICET, Departamento de Química Inorgánica, Analítica y Química-Física, Facultad Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, Buenos Aires C1428EHA, Argentina.

PMID: 26567676 DOI: 10.1063/1.4935364

Abstract

The molecular and electronic structure of Os(II) complexes covalently bonded to self-assembled monolayers (SAMs) on Au(111) surfaces was studied by means of polarization modulation infrared reflection absorption spectroscopy, photoelectron spectroscopies, scanning tunneling microscopy, scanning tunneling spectroscopy, and density functional theory calculations. Attachment of the Os complex to the SAM proceeds via an amide covalent bond with the SAM alkyl chain 40° tilted with respect to the surface normal and a total thickness of 26 Å. The highest occupied molecular orbital of the Os complex is mainly based on the Os(II) center located 2.2 eV below the Fermi edge and the LUMO molecular orbital is mainly based on the bipyridine ligands located 1.5 eV above the Fermi edge.

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