完整後設資料紀錄
DC 欄位 | 值 | 語言 |
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dc.contributor.author | Lin, Y. H. | en_US |
dc.contributor.author | Raghunath, P. | en_US |
dc.contributor.author | Lin, M. C. | en_US |
dc.date.accessioned | 2016-03-28T00:04:24Z | - |
dc.date.available | 2016-03-28T00:04:24Z | - |
dc.date.issued | 2016-01-30 | en_US |
dc.identifier.issn | 0169-4332 | en_US |
dc.identifier.uri | http://dx.doi.org/10.1016/j.apsusc.2015.11.109 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/129652 | - |
dc.description.abstract | The adsorption and dissociation mechanisms of SiHx(x = 1-4) species on W(111) surface have been investigated by using the periodic density functional theory with the projector-augmented wave approach. The adsorption of all the species on four surface sites: top (T), bridge (B), shallow (S), and deep (D) sites have been analyzed. For SiH4 on a top site, T-SiH4(a), it is more stable with an adsorption energy of 2.6 kcal/mol. For SiH3, the 3-fold shallow site is most favorable with adsorption energy of 46.0 kcal/mol. For SiH2, its adsorption on a bridge site is most stable with 73.0 kcal/mol binding energy, whereas for SiH and Si the most stable adsorption configurations are on 3-fold deep sites with very high adsorption energies, 111.8 and 134.7 kcal/mol, respectively. The potential energy surfaces for the dissociative adsorption of all SiH species on the W(111) surface have been constructed using the CINEB method. The barriers for H-atom migration from SiHx(a) to its neighboring W atoms, preferentially on B-sites, were predicted to be 0.4, 1.0, 4.5 and, 8.0 kcal/mol, respectively, for x= 4, 3, 2, and 1, respectively. The adsorption energy of the H atom on a bridge site on the clean W(1 1 1) surface was predicted to be 65.9 kcal/mol, which was found to be slightly affected by the co-adsorption of SiHx-1 within +/- 1 kcal/mol. (C) 2015 Elsevier B.V. All rights reserved. | en_US |
dc.language.iso | en_US | en_US |
dc.title | A computational study on the energetics and mechanisms for the dissociative adsorption of SiHx(x=1-4) on W(111) surface | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1016/j.apsusc.2015.11.109 | en_US |
dc.identifier.journal | APPLIED SURFACE SCIENCE | en_US |
dc.citation.volume | 362 | en_US |
dc.citation.spage | 551 | en_US |
dc.citation.epage | 556 | en_US |
dc.contributor.department | 應用化學系 | zh_TW |
dc.contributor.department | Department of Applied Chemistry | en_US |
dc.identifier.wosnumber | WOS:000368657900075 | en_US |
dc.citation.woscount | 0 | en_US |
顯示於類別: | 期刊論文 |