Probing Raman enhancement in a dopamine-Ti2O4 hybrid using stretched molecular geometries

Inés Urdaneta, Julien Pilmé, Arne Keller, Osman Atabek, Tarakeshwar Pilarisetty, Vladimiro Mujica, Mónica Calatayud

Research output: Contribution to journalArticlepeer-review

7 Scopus citations


Hybrids consisting of a metal oxide nanoparticle and a molecule show strong enhancement of Raman modes due to an interfacial charge transfer process that induces the formation of midgap states, thereby reducing the effective gap compared to that of the nanoparticle and creating the posibility of an electronic resonance at energies substantially lower than the nanoparticles's band gap. We have developed a simple methodology to mimic the presence of the nanoparticle through a deformation of the bond involved in the chemical binding between the two entities forming the hybrid. The results provide a convincing interpretative frame to the enhancements observed in Raman spectra when all atoms are included. In addition, these enhancements can be correlated to a crossing of excited molecular orbitals that take part in the virtual excitation associated with the Raman process. We illustrate our method for the dopamine-Ti2O4 hybrid using the most acidic molecular O-H bond as the control parameter for the deformation.

Original languageEnglish (US)
Pages (from-to)1196-1202
Number of pages7
JournalJournal of Physical Chemistry A
Issue number7
StatePublished - Feb 20 2014

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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