The absorption of two catechol-like molecules in donor-modified spheroid 2 nanoparticles

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Materials Science

Chemical Physics

The absorption of two catechol-like molecules in donor-modified spheroid 2 nanoparticles

Absorption mechanism of dopamine/DOPAC modified TiO 2 nanoparticles by time-dependent density functional theory calculations

We investigate the absorption properties of two catechol-like molecules, i.e.

Dopamine and dopac ligands, when anchored to a spherical anatase tio 2nanoparticle of realistic size (2.2 nm), by means of time-dependent density functional theory calculations.

New low-energy absorption peaks are observed, which we infer a direct charge transfer injection, which, unexpectedly, does not involve the lowest energy conduction band states.

We also find that the more perpendicular the molecular benzene ring is to the surface, the more intense is the absorption, which suggests aiming at high molecular packing in the synthesis.

Authors

Costanza Ronchi, Federico Soria, Lorenzo Ferraro, Silvana Botti, Cristiana Di Valentin

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