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- W1987708476 abstract "The geometry, electronic structure, and reactivity with O2 molecules of an isolated [email protected]12 cluster have been investigated by first principles simulations. The results confirm that O2 can weakly adsorb on the [email protected]12 cage with a binding energy of 0.004 to 0.027 eV. O2 may dissociate on the cluster by overcoming energy barrier of at least 0.593 eV. However, this is a spin-forbidden reaction, rendering the high inertness of the [email protected]12 cluster toward O2. These results confirm the high inertness of the [email protected]12 cluster toward O2 molecules in ambient conditions, in close agreement with experimental observations of magic cluster of [email protected]12." @default.
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- W1987708476 date "2012-03-01" @default.
- W1987708476 modified "2023-10-17" @default.
- W1987708476 title "High inertness of W@Si12 cluster toward O2 molecule" @default.
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- W1987708476 doi "https://doi.org/10.1016/j.physleta.2012.03.005" @default.
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