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

Ezequiel De La Llave; Santiago E. Herrera; Catherine Adam; Lucila P. Méndez De Leo; Ernesto J. Calvo; Federico J. Williams

doi:10.1063/1.4935364

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

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

Universidad de Buenos Aires

Research output: Contribution to journal › Article › peer-review

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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.

Original language	English
Article number	184703
Journal	Journal of Chemical Physics
Volume	143
Issue number	18
DOIs	https://doi.org/10.1063/1.4935364
State	Published - 14 Nov 2015
Externally published	Yes

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© 2015 AIP Publishing LLC.

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

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 {\AA}. 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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AU - De La Llave, Ezequiel

AU - Herrera, Santiago E.

AU - Adam, Catherine

AU - Méndez De Leo, Lucila P.

AU - Calvo, Ernesto J.

AU - Williams, Federico J.

PY - 2015/11/14

Y1 - 2015/11/14

N2 - 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.

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

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