0437273 - FZÚ 2015 RIV US eng J - Journal Article
Foti, G. - Vázquez, Héctor - Sanchez-Portal, D. - Arnau, A. - Frederiksen, T.
Identifying highly conducting Au–C links through inelastic electron tunneling spectroscopy.
Journal of Physical Chemistry C. Roč. 118, OCT (2014), s. 27106-27112. ISSN 1932-7447. E-ISSN 1932-7455
Institutional support: RVO:68378271
Keywords : molecular electronics * alkanes * tin-functionalization * anchoring groups * vibrational spectroscopy
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.772, year: 2014

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. We obtain the vibrational fingerprint of these links and extend this study to the other scenario considered in that paper (bonding via SnMe2 groups), which may be relevant under other experimental conditions.
Permanent Link: http://hdl.handle.net/11104/0240804