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- W2016120741 abstract "Despite the importance of impurity effects for the use of the prototype organic semiconductor ${text{C}}_{60}$ in modern electronics, the atomic-scale mechanisms which underlie several key oxygen-induced modifications of ${text{C}}_{60}$ crystal properties remain elusive. Here we use first-principles calculations to address varying, and, in cases, seemingly conflicting experimental data on oxygen or water incorporation in crystalline ${text{C}}_{60}$. We clarify the role of several oxygen- and water-related configurations, including spin-polarized physisorbed structures, chemisorbed geometries, and polymer precursors, in the creation of deep traps, shallow traps, or resonances. The role of annealing is thus clarified in producing a hierarchy of impurity-related effects in ${text{C}}_{60}$." @default.
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- W2016120741 date "2010-07-06" @default.
- W2016120741 modified "2023-10-06" @default.
- W2016120741 title "Oxygen and water-related impurities in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mtext>C</mml:mtext><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>crystals: A density-functional theory study" @default.
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- W2016120741 doi "https://doi.org/10.1103/physrevb.82.045201" @default.
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