QCM-2015-2-0022 Analysis of the ultrafast charge transfer in organic photovoltaic devices based on endohedral metallofullerenes:

This project is the continuation of activity "QCM-2015-1-0022: Analysis of the ultrafast charge transfer in organic photovoltaic devices based on endohedral metallofullerenes: effect of the solvent", which is being developed now as a collaborative project between the research groups of Prof. Josep M. Poblet (URV, Tarragona) and Prof. Ángel Rubio (EHU, San Sebastián).
The main aims of project CTQ2011-29054-C02-01 "Computational modelling of compounds with interest in nanoscience and catalysis: nucleation, confinement and reactivity" (IP: J. M. Poblet, URV), are the comprehension and rationalization of different systems related with the chemistry of nanostructures, with some fundamental properties arising from the confinement of matter, with catalysis and with surface chemistry, by means of a range of computational techniques. A first block is devoted to the study of nucleation and formation of molecular metal oxides in liquid media, also known as polyoxometalates, and to the stability of endohedral metallofullerenes (EMFs). A second block focuses in the
relationship between the confinement of water inside giant capsules and its molecular organization, in the role of cations in the formation of flexible molecular metal oxides, as well as other physicochemical properties. A third block of objectives is in line with gaining knowledge in the electronic properties of exohedral derivatives of EMFs with potential applications in photovoltaic devices and functionalized nanotubes. A fourth block is devoted to reactivity, split into (i)
homogeneous catalysis, (ii) transition metal oxide-supported and (iii) surface phenomena. The present activity takes place within the context of the abovementioned third block, to gain knowledge in the electronic properties and charge transfer processes of molecular dyads based on functionalized EMFs.