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- W213478743 abstract "Over the past few years, density functional theory (DFT)-based calculations have been successfully employed to probe key properties of fullerenes and their derivatives. Here we briefly introduce the main concepts of the theory and present findings on both structural and electronic properties of fullerenes. In particular, we discuss stability and the atomic-scale details of the crystals formed by C 60 and PC 60 BM, but also show findings on paths that interconnect these structures. Finally, we show how DFT can be used as a powerful tool to investigate the stability of prototype impurities and their effects on the electronic properties of fullerenes." @default.
- W213478743 created "2016-06-24" @default.
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- W213478743 date "2015-01-01" @default.
- W213478743 modified "2023-09-25" @default.
- W213478743 title "Structural and electronic properties of fullerene-based organic materials" @default.
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- W213478743 doi "https://doi.org/10.1016/b978-1-78242-035-4.00002-6" @default.
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