Open AccessDopamine Adsorption on TiO2 Anatase Surfaces
Author(s) -
Inés Urdaneta,
A. Keller,
O. Atabek,
Julio L. Palma,
Daniel FinkelsteinShapiro,
P. Tarakeshwar,
Vladimiro Mújica,
Mònica Calatayud
Publication year - 2014
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/jp506156e
Subject(s) - anatase , adsorption , molecule , materials science , dopamine , band gap , chemical physics , raman scattering , ab initio , excitation , electronic structure , nanoparticle , raman spectroscopy , nanotechnology , chemistry , computational chemistry , photocatalysis , optoelectronics , optics , physics , organic chemistry , quantum mechanics , neuroscience , biology , catalysis
The dopamine-TiO[subscript 2] 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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