Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 35, Pages 20688-20693Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp506156e
Keywords
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Funding
- NSF-ANR [ANR-11-NS04-0001]
- GENCI-CINES/IDRIS [2012-x2012082131, 2013-x2013082131, 2014-x2014082131]
- Research in Paris program
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1124895] Funding Source: National Science Foundation
- Agence Nationale de la Recherche (ANR) [ANR-11-NS04-0001] Funding Source: Agence Nationale de la Recherche (ANR)
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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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