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- W2034332528 abstract "Abstract The effects of hydrogenation on the structural transitions in C 60 and its isomers are investigated from first principles. C 60 H 2 and C 60 H 60 are used as paradigmatic examples. We find that hydrogenation enhances the stability of the isomers and it reduces the barriers for structural transitions through Stone–Wales bond rotations. The reduction is due to sp 2 bonding of the rotating pair of carbon atoms at the transition state. The calculated barriers for the in-plane Stone–Wales process are 6.03 and 5.30 eV for C 60 H 2 and C 60 H 60 , respectively." @default.
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- W2034332528 date "2005-02-01" @default.
- W2034332528 modified "2023-10-18" @default.
- W2034332528 title "Hydrogenation effect on the structural transition of C60" @default.
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- W2034332528 doi "https://doi.org/10.1016/j.cplett.2005.01.035" @default.
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