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• W2063552610 abstract "A recently developed linear-scaling density-functional theory (LS-DFT) formalism is used to calculate optical absorption spectra of hybrids of C60 and the conjugated polymers poly(para-phenylene) (PPP) and poly(para-phenylene vinylene) (PPV). The use of a LS formalism allows calculations on large systems with realistic proportions of C60, which has been of interest for the use of such materials in photovoltaics. Two different bonding structures are tested for the hybrid PPP and for both systems additional peaks are present in the absorption spectra below the original onset of absorption. By identifying the eigenstates involved in the relevant transitions, a weighted density difference is formed, demonstrating the transfer of charge between the polymer chain and the C60, in agreement with experiment. For the hybrid PPV, no additional peaks are observed in the absorption spectrum." @default.
• W2063552610 created "2016-06-24" @default.
• W2063552610 creator A5009879226 @default.
• W2063552610 creator A5079370833 @default.
• W2063552610 date "2013-01-01" @default.
• W2063552610 modified "2023-10-18" @default.
• W2063552610 title "Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids" @default.
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• W2063552610 doi "https://doi.org/10.1039/c3cp52043a" @default.
• W2063552610 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23817529" @default.
• W2063552610 hasPublicationYear "2013" @default.
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