TY - JOUR
T1 - Dopamine adsorption on TiO2 anatase surfaces
AU - Urdaneta, I.
AU - Keller, A.
AU - Atabek, O.
AU - Palma, J. L.
AU - Finkelstein-Shapiro, D.
AU - Pilarisetty, Tarakeshwar
AU - Mujica, Vladimiro
AU - Calatayud, M.
N1 - Publisher Copyright:
© 2014 American Chemical Society.
PY - 2014/9/4
Y1 - 2014/9/4
N2 - 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.
AB - 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.
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U2 - 10.1021/jp506156e
DO - 10.1021/jp506156e
M3 - Article
AN - SCOPUS:84914129276
SN - 1932-7447
VL - 118
SP - 20688
EP - 20693
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 35
ER -