The geometry, electronic structure, and reactivity with O 2 molecules of an isolated W@Si 12 cluster have been investigated by first principles simulations. The results confirm that O 2 can weakly adsorb on the HP-W@Si 12 cage with a binding energy of 0.004 to 0.027 eV. O 2 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 HP-W@Si 12 cluster toward O 2. These results confirm the high inertness of the W@Si 12 cluster toward O 2 molecules in ambient conditions, in close agreement with experimental observations of magic cluster of W@Si 12. © 2012 Elsevier B.V. All rights reserved.
Li, S. F., Xue, X., Zhai, H., Nie, X., Wang, F., Sun, Q., … Shevlin, S. A. (2012). High inertness of W@Si 12 cluster toward O 2 molecule. Physics Letters, Section A: General, Atomic and Solid State Physics, 376(17), 1454–1459. https://doi.org/10.1016/j.physleta.2012.03.005