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Ministerio de EconomÃa y Competitividad (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca |
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MartÃnez López, Juan Pablo
Solà i Puig, Miquel Voityuk, Alexander A. |
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2016 November 21 | |
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 EconomÃa 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 QuÃmica 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) |
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application/pdf | |
http://hdl.handle.net/10256/13380 | |
eng | |
Wiley | |
info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.201603504 info:eu-repo/semantics/altIdentifier/issn/0947-6539 info:eu-repo/semantics/altIdentifier/eissn/1521-3765 info:eu-repo/grantAgreement/MINECO//CTQ2015-69363-P/ES/OMPUTACION DEL ESTADO EXCITADO: DE ESPECTROS MOLECULARES A SISTEMAS MULTICROMOFORICOS/ AGAUR/2014-2016/2014 SGR-931 |
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info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/ | |
Tots els drets reservats | |
Funcional de densitat, Teoria del
Density functionals Fullerenes Ful·lerens |
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The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes | |
info:eu-repo/semantics/article | |
DUGiDocs |