Li, SF; Xue, X; Zhai, H; Nie, X; Wang, F; Sun, Q; ... Shevlin, SA; + view all Li, SF; Xue, X; Zhai, H; Nie, X; Wang, F; Sun, Q; Jia, Y; Guo, ZX; Shevlin, SA; - view fewer (2012) High inertness of W@Si-12 cluster toward O-2 molecule. PHYSICS LETTERS A , 376 (17) 1454 - 1459. 10.1016/j.physleta.2012.03.005.
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The geometry, electronic structure, and reactivity with O2 molecules of an isolated W@Si12 cluster have been investigated by first principles simulations. The results confirm that O2 can weakly adsorb on the HP-W@Si12 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 HP-W@Si12 cluster toward O2. These results confirm the high inertness of the W@Si12 cluster toward O2 molecules in ambient conditions, in close agreement with experimental observations of magic cluster of W@Si12.
|Title:||High inertness of W@Si-12 cluster toward O-2 molecule|
|Open access status:||An open access publication. A version is also available from UCL Discovery.|
|Additional information:||This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.|
|Keywords:||First-principles calculations, O-2 adsorption, Transition metal doped silicon cluster, Spin-forbidden reaction|
|UCL classification:||UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry|
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