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High inertness of W@Si-12 cluster toward O-2 molecule

Li, SF; Xue, X; Zhai, H; Nie, X; Wang, F; Sun, Q; Jia, Y; (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. Green open access

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Abstract

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.

Type: Article
Title: High inertness of W@Si-12 cluster toward O-2 molecule
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.physleta.2012.03.005
Publisher version: http://dx.doi.org/10.1016/j.physleta.2012.03.005
Language: English
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
URI: http://discovery.ucl.ac.uk/id/eprint/1361937
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