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Article: High inertness of W@Si12 cluster toward O2 molecule

TitleHigh inertness of W@Si<inf>12</inf> cluster toward O<inf>2</inf> molecule
Authors
Li, S. F.Xue, XinlianZhai, HaoNie, XinchuangWang, FeiSun, Q.Jia, YuGuo, Z. X.Shevlin, S. A.
KeywordsO adsorption 2
Spin-forbidden reaction
First-principles calculations
Transition metal doped silicon cluster
Issue Date2012
Citation
Physics Letters, Section A: General, Atomic and Solid State Physics, 2012, v. 376, n. 17, p. 1454-1459 How to Cite?
DOI: http://dx.doi.org/10.1016/j.physleta.2012.03.005
AbstractThe geometry, electronic structure, and reactivity with O2molecules of an isolated W@Si12cluster have been investigated by first principles simulations. The results confirm that O2can weakly adsorb on the HP-W@Si12cage with a binding energy of 0.004 to 0.027 eV. O2may 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@Si12cluster toward O2. These results confirm the high inertness of the W@Si12cluster toward O2molecules in ambient conditions, in close agreement with experimental observations of magic cluster of W@Si12. © 2012 Elsevier B.V. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/262874
ISSN
0375-9601
2021 Impact Factor: 2.707
2020 SCImago Journal Rankings: 0.499
ISI Accession Number ID
WOS:000302983700009

 

DC FieldValueLanguage
dc.contributor.authorLi, S. F.-
dc.contributor.authorXue, Xinlian-
dc.contributor.authorZhai, Hao-
dc.contributor.authorNie, Xinchuang-
dc.contributor.authorWang, Fei-
dc.contributor.authorSun, Q.-
dc.contributor.authorJia, Yu-
dc.contributor.authorGuo, Z. X.-
dc.contributor.authorShevlin, S. A.-
dc.date.accessioned2018-10-08T09:28:41Z-
dc.date.available2018-10-08T09:28:41Z-
dc.date.issued2012-
dc.identifier.citationPhysics Letters, Section A: General, Atomic and Solid State Physics, 2012, v. 376, n. 17, p. 1454-1459-
dc.identifier.issn0375-9601-
dc.identifier.urihttp://hdl.handle.net/10722/262874-
dc.description.abstractThe geometry, electronic structure, and reactivity with O2molecules of an isolated W@Si12cluster have been investigated by first principles simulations. The results confirm that O2can weakly adsorb on the HP-W@Si12cage with a binding energy of 0.004 to 0.027 eV. O2may 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@Si12cluster toward O2. These results confirm the high inertness of the W@Si12cluster toward O2molecules in ambient conditions, in close agreement with experimental observations of magic cluster of W@Si12. © 2012 Elsevier B.V. All rights reserved.-
dc.languageeng-
dc.relation.ispartofPhysics Letters, Section A: General, Atomic and Solid State Physics-
dc.rightsThis work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.-
dc.subjectO adsorption 2-
dc.subjectSpin-forbidden reaction-
dc.subjectFirst-principles calculations-
dc.subjectTransition metal doped silicon cluster-
dc.titleHigh inertness of W@Si<inf>12</inf> cluster toward O<inf>2</inf> molecule-
dc.typeArticle-
dc.description.naturepublished_or_final_version-
dc.identifier.doi10.1016/j.physleta.2012.03.005-
dc.identifier.scopuseid_2-s2.0-84862809601-
dc.identifier.volume376-
dc.identifier.issue17-
dc.identifier.spage1454-
dc.identifier.epage1459-
dc.identifier.isiWOS:000302983700009-
dc.identifier.issnl0375-9601-

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