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Article: High inertness of W@Si12 cluster toward O2 molecule
Title | High inertness of W@Si<inf>12</inf> cluster toward O<inf>2</inf> molecule |
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Authors | |
Keywords | O adsorption 2 Spin-forbidden reaction First-principles calculations Transition metal doped silicon cluster |
Issue Date | 2012 |
Citation | Physics Letters, Section A: General, Atomic and Solid State Physics, 2012, v. 376, n. 17, p. 1454-1459 How to Cite? |
Abstract | The 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 Identifier | http://hdl.handle.net/10722/262874 |
ISSN | 2023 Impact Factor: 2.3 2023 SCImago Journal Rankings: 0.483 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Li, S. F. | - |
dc.contributor.author | Xue, Xinlian | - |
dc.contributor.author | Zhai, Hao | - |
dc.contributor.author | Nie, Xinchuang | - |
dc.contributor.author | Wang, Fei | - |
dc.contributor.author | Sun, Q. | - |
dc.contributor.author | Jia, Yu | - |
dc.contributor.author | Guo, Z. X. | - |
dc.contributor.author | Shevlin, S. A. | - |
dc.date.accessioned | 2018-10-08T09:28:41Z | - |
dc.date.available | 2018-10-08T09:28:41Z | - |
dc.date.issued | 2012 | - |
dc.identifier.citation | Physics Letters, Section A: General, Atomic and Solid State Physics, 2012, v. 376, n. 17, p. 1454-1459 | - |
dc.identifier.issn | 0375-9601 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262874 | - |
dc.description.abstract | The 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.language | eng | - |
dc.relation.ispartof | Physics Letters, Section A: General, Atomic and Solid State Physics | - |
dc.rights | This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. | - |
dc.subject | O adsorption 2 | - |
dc.subject | Spin-forbidden reaction | - |
dc.subject | First-principles calculations | - |
dc.subject | Transition metal doped silicon cluster | - |
dc.title | High inertness of W@Si<inf>12</inf> cluster toward O<inf>2</inf> molecule | - |
dc.type | Article | - |
dc.description.nature | published_or_final_version | - |
dc.identifier.doi | 10.1016/j.physleta.2012.03.005 | - |
dc.identifier.scopus | eid_2-s2.0-84862809601 | - |
dc.identifier.volume | 376 | - |
dc.identifier.issue | 17 | - |
dc.identifier.spage | 1454 | - |
dc.identifier.epage | 1459 | - |
dc.identifier.isi | WOS:000302983700009 | - |
dc.identifier.issnl | 0375-9601 | - |