Dopamine adsorption on TiO2 anatase surfaces
Por:
Urdaneta I., Keller A., Atabek O., Palma J.L., Finkelstein-Shapiro D., Tarakeshwar P., Mujica V., Calatayud M.
Publicada:
1 ene 2014
Resumen:
The dopamine-TiO2 system shows a specific spectroscopic response, surface enhanced Raman scattering (SERS), whose mechanism is not fully understood. In this study, the goal is to reveal the key role of the molecule-nanoparticle interface in the electronic structure by means of ab initio modeling. The dopamine adsorption energy on anatase surfaces is computed and related to changes in the electronic structure. Two features are observed: the appearance of a state in the material band gap, and charge transfer between molecule and surface upon electronic excitation. The analysis of the energetics of the systems would point to a selective adsorption of dopamine on the (001) and (100) terminations, with much less affinity for the (101) plane. © 2014 American Chemical Society.
Filiaciones:
UMR 7616, Laboratoire de Chimie Théorique, UPMC Univ. Paris 06, Paris, F-75005, France
CNRS, UMR 7616, Université P. M. Curie, P.O. Box 137, Paris, F-75005, France
Institut des Sciences Moléculaires DOrsay (ISMO), UMR8214 CNRS, Université Paris-Sud, Orsay, 91405, France
Department of Chemistry and Biochemistry, Arizona State University, P.O. Box 871604, Tempe, AZ 85287, United States
Institut Universitaire de France, France
All Open Access; Green
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