The properties of nanomaterials differ from bulk due to
their large surface/volume ratio. In the case of semiconductors,
reduction in size causes a drastic change in their electronic
structure [1]. Nanostructured semiconductors have
encountered applications in electrochemistry, catalysis, dye
sensitized solar cells, etc. precisely because of these novel
properties. Many other applications are based on their singular
optical properties arising from quantum confinement.
In this work we simulate the absorption spectra of a series
of TiO2 nanospheres of different radii and crystalline structure.
These simulations were performed within a full quantum
dynamics framework, by considering the electronic response
of the system to an initial electromagnetic pulse.
The electronic structure representation was carried out with
a DFT based Tigth-Binding Hamiltonian. This method has
been already successfully applied to calculate the absorption
spectra of metallic NPs and photosynthetic pigments
[2, 3].
