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- W2315744069 abstract "Most applications of endohedral fullerenes (A@C60) require theretainment of the trapped atoms at the center of C60 cages even after annealing at elevated temperatures. Here we use density-functional theory calculations to identify the atomic-scale mechanisms for loss of group-V elements (namely N, P, and As) from corresponding A@C60 species. We find that the interaction of N@C60 with solvent CS2 or other C60 molecules reduces the N escape activation energy by more than 0.5 eV compared to the case of isolated N@C60’s. These results are in agreement with experimental data on N endohedral loss at 450−550 K. In contrast, we find that P@C60 and As@C60 are significantly more robust under annealing due to high P and As escape activation energies." @default.
- W2315744069 created "2016-06-24" @default.
- W2315744069 creator A5079321569 @default.
- W2315744069 date "2011-02-15" @default.
- W2315744069 modified "2023-09-24" @default.
- W2315744069 title "Stability of Group-V Endohedral Fullerenes" @default.
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- W2315744069 doi "https://doi.org/10.1021/jp108277v" @default.
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