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Quantum confinement effects on the surface enhanced Raman spectra of hybrid systems molecule‐TiO 2 nanoparticles
Author(s) -
Tarakeshwar Pilarisetty,
FinkelsteinShapiro Daniel,
Rajh Tijana,
Mujica Vladimiro
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22889
Subject(s) - raman spectroscopy , molecule , nanoparticle , chemical physics , quantum dot , chemistry , adsorption , spectral line , density functional theory , potential well , computational chemistry , nanotechnology , materials science , organic chemistry , physics , optics , astronomy
The role of quantum confinement, size, and solvent effects on the surface enhanced Raman spectra of biologically important molecules absorbed on semiconducting titanium dioxide (TiO 2 ) nanoparticles is investigated using density functional calculations. The results obtained for both the gas phase and solvated systems indicate significant changes in the electronic structure and the Raman spectra of molecules like formic acid and dopamine, when they are adsorbed on small TiO 2 nanoparticles. A number of distinctive features that are determined by the formation of a charge‐transfer complex at the nanoparticle‐molecule interface can be noted in the Raman spectra. Both the spectra and the electronic properties are strongly size dependent and are also sensitive to the presence of the solvent and the nature of adsorbate interaction. Although these calculations reinforce recent experimental findings on the role of quantum confinement, they also pose new questions about the extension of collective effects and the effect of pH and other environmental variables. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010