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Título: | Identifying highly conducting Au-C links through inelastic electron tunneling spectroscopy |
Autor: | Foti, Giuseppe CSIC ORCID; Vázquez, Héctor; Sánchez-Portal, Daniel CSIC ORCID ; Arnau, Andrés CSIC ORCID; Frederiksen, Thomas | Fecha de publicación: | 2014 | Editor: | American Chemical Society | Citación: | Journal of Physical Chemistry C 118(46): 27106-27112 (2014) | Resumen: | We use inelastic electron tunneling spectroscopy first-principles simulations to identify the different chemical bonds present at metal-molecule junctions. We unambiguously identify the nature of these bonds from two distinctive features in the calculated spectra: (i) the presence (or absence) of active vibrational modes and (ii) the dependence of vibrational frequencies on electrode separation. We use this method to present a study of the vibrational properties of alkanes bound to the electrodes via highly conducting Au-C links. In the experiment, these links were formed from molecules synthesized with trimethyl-tin (SnMe3) terminations, where the SnMe3 groups were removed in situ at the junction, in a process involving both breaking and formation of bonds [Cheng, Z.-L.; Skouta, R.; Vázquez, H.; Widawsky, J. R.; Schneebeli, S.; Chen, W.; Hybertsen, M. S.; Breslow, R.; Venkataraman, L. Nat. Nanotechnol. 2011, 6, 353-357]. We obtain the vibrational fingerprint of these direct Au-alkane 0links and extend this study to the other scenario considered in that paper (bonding via SnMe2 groups), which may be relevant under other experimental conditions. We also explore the effect of deuteration on inelastic electron tunneling spectroscopy (IETS). Complete deuteration of the molecules diminishes the differences of the spectra corresponding to the two bonding geometries, making identification more difficult. IETS of an isolated SnMe3 fragment provides an additional basis for comparison in the characterization of the molecular junction. | URI: | http://hdl.handle.net/10261/136971 | DOI: | 10.1021/jp5077824 | Identificadores: | doi: 10.1021/jp5077824 e-issn: 1932-7455 issn: 1932-7447 |
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