Sergei Manzhos and co-authors have calculated the anharmonic vibrations of the carboxyl group adsorbed on an anatase TiO2 surface in acetic acid. This is the first time vibrational spectra for different adsorption sites of an organic molecule have been computed and compared without neglecting anharmonicity and coupling of the attaching group. Their results are very valuable for the development of dye-sensitized solar cells because they identify the mode of adsorption of the dye on the semiconductor surface.
Read this HOT article today:
Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells
Matthew Chan, Tucker Carrington and Sergei Manzhos
DOI: 10.1039/C3CP00065F
This article will be included in our upcoming themed issue on spectroscopy and dynamics of medium-sized molecules and clusters: theory, experiment and applications.
