Theoretical calculations and experimental measurements of the vibrational response of p-NTP SAMs: an orientational analysis

F. Cecchet, D. Lis, J. Guthmuller, B. Champagne, G. Fonder, Z. Mekhalif, Y. Caudano, A.A. Mani, P.A. Thiry, A. Peremans

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

The vibrational response of p-nitrothiophenol (p-NTP) self-assembled monolayers (SAMs), on Pt and on Au, has been investigated by combining theoretical methods with vibrational spectroscopies. Experimentally, the vibrational signatures have been measured using infrared spectroscopy (IR), polarization-modulation reflection absorption infrared spectroscopy (RAIRS), and with sum frequency generation spectroscopy (SFG). Theoretically, density functional theory calculations (DFT) have predicted the molecular vibrations and have estimated their IR vectors and Raman tensors, necessary to simulate the spectra and therefore to interpret the vibrational signatures as well as to retrieve the molecular orientation. So, a tilt angle (v) of 60° for the molecular 1,4-axis of p-NTP has been directly estimated for both Pt and Au SAMs by the polarizationdependent SFG data. Then, combining these results with RAIRS measurements has allowed to determine rotation angles (ξ) of 56° and 66° for p-NTP SAMs on Pt and Au, respectively.
langue originaleAnglais
Pages (de - à)4106-4113
Nombre de pages8
journalJournal of physical chemistry. C
Volume114
Numéro de publication9
Les DOIs
Etat de la publicationPublié - 11 mars 2010

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