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.
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- Digital object identifier: 10.1021/jp506156e
- Identifier TypeInternational standard serial numberIdentifier Value1932-7447
- Identifier TypeInternational standard serial numberIdentifier Value1932-7455
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Urdaneta, I., Keller, A., Atabek, O., Palma, J. L., Finkelstein-Shapiro, D., Tarakeshwar, P., Mujica, V., & Calatayud, M. (2014). Dopamine Adsorption on TiO2 Anatase Surfaces. JOURNAL OF PHYSICAL CHEMISTRY C, 118(35), 20688-20693. http://dx.doi.org/10.1021/jp506156e