@article{Martínez2016, abstract = {Understanding photoinduced charge separation in fullerene-based dye-sensitized solar cells is crucial for the development of photovoltaic devices. We investigate here how the driving force of the charge separation process in conjugates of M@C80 (M=Sc3N, Sc3CH, Sc3NC, Sc4O2, and Sc4O3) with triphenylamine (TPA) depends on the nature of the metal cluster. Both singlet and triplet excited-state electron-transfer reactions are considered. These results based on TD-DFT calculations demonstrate that the driving force of charge separation in TPA-M@C80 can be tuned well by varying the structure of the metal cluster encapsulated inside the fullerene cage ; We are grateful for financial support from the Spanish Ministerio de Economía y Competitividad (MINECO) (Projects CTQ2014-54306-P and CTQ2015-69363-P), the Catalan DIUE (Project 2014SGR931, ICREA Academia 2014 Award to MS, and Xarxa de Referència en Química Teòrica i Computacional), and the FEDER fund (UNGI10-4E-801). J.P.M. acknowledges the Mexican National Council of Science and Technology (CONACYT) for his PhD fellowship (register/application number 217067/312543)}, author = {Martínez, Juan Pablo and Solà i. Puig, Miquel and Voityuk, Alexander A.}, doi = {10.1002/chem.201603504}, journal = {Chemistry - A European Journal}, month = {oct}, pages = {17305-17310}, title = {The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes}, url = {https://dugi-doc.udg.edu/bitstream/10256/13380/1/DrivingForcePhotoinduced-AM.pdf}, volume = {22}, year = {2016} }