Thanopulos, IoannisΘεοδωρακοπούλου, ΓιαννούλαΠετσαλάκης, Ιωάννης Δ.We investigate theoretically photoinduced charge transfer in hybrids composed of nitrogen- and boron-doped fullerenes as acceptor (A), and pyrene, tetrathiofulvane, and porphyrin molecules as donor (D), linked by a spacer chain. Our calculations have been carried out employing density functional theory using conventional, as well as long-range corrected density functionals. The near-degeneracy between A-A and D-D electronic excitations in the absorption spectrum of the N-doped heterofullerene-dyads indicates that energy and charge transfer in such compounds are strongly competing processes. In contrast, energy transfer is mostly suppressed in the B-doped heterofullerene-dyads, which are thus potentially better candidates than the N-doped hybrids for future (opto) electronic applications.AMSTERDAMAdobe PDF248-25410.1016/j.cplett.2011.03.0280009-2614https://hdl.handle.net/10442/12836engElsevier BV© 2011 Elsevier B.V. All rights reserved.© 2011 Elsevier B.V. All rights reserved.Chemical Physics LettersPhysics, Atomic, Molecular & ChemicalChemistry, PhysicalPhotoinduced charge transfer in heterofullerene-donor hybrids: A theoretical studyΆρθρο σε επιστημονικό περιοδικό2011-04-20Δημοσίευση σε περιοδικόPublication in journalΧημείαChemical sciencesFrascati 42ΦυσικήPhysical sciencesFrascati 42Επιστημονικό άρθροScientific articleΕθνικό Ίδρυμα Ερευνών (ΕΙΕ)Greek Aggregator OpenArchives.gr | National Documentation Centre (EKT)