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- W1965848674 abstract "We examine the electronic properties of the hydrated C60 fullerene under ambient conditions using a sequential Monte Carlo/density functional theory scheme. In this procedure, the average electronic properties of the first hydration shell of C60 equilibrate for ca. 40 uncorrelated configurations of the fullerene aqueous solution. We obtain a systematic red-shift of 0.8 eV in the band gap of the hydrated system, which is mainly attributed to the thermal fluctuations of the aqueous environment." @default.
- W1965848674 created "2016-06-24" @default.
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- W1965848674 date "2007-05-18" @default.
- W1965848674 modified "2023-10-13" @default.
- W1965848674 title "Band Gap and Density of States of the Hydrated C<sub>60</sub> Fullerene System at Finite Temperature" @default.
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- W1965848674 doi "https://doi.org/10.1021/nl070308p" @default.
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