DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, Yung Ting | ko |
dc.contributor.author | Lin, Jyh Shing | ko |
dc.date.accessioned | 2016-06-07T09:08:58Z | - |
dc.date.available | 2016-06-07T09:08:58Z | - |
dc.date.created | 2016-02-12 | - |
dc.date.created | 2016-02-12 | - |
dc.date.issued | 2016 | - |
dc.identifier.citation | RSC ADVANCES, v.6, no.2, pp.1491 - 1502 | - |
dc.identifier.issn | 2046-2069 | - |
dc.identifier.uri | http://hdl.handle.net/10203/207775 | - |
dc.description.abstract | The thermally-induced reaction and vibration dynamics of methanol (CH3OH(g)) dissociative adsorption onto a Si(001) surface have been studied by combining density functional theory (DFT)-based molecular dynamics (DFTMD) simulations with a molecular adsorption sampling scheme and a wavelet transform for investigating the reaction pathways and corresponding vibrational spectra. Based on the simulated results, CH3OH(g) firstly approaches the Si(001) surface to interact with the buckled-down Si atom at temperatures from 100 K to 300 K, and then the O-H bond of CH3OH((ads)) breaks within 10 picoseconds only at 300 K due to the elongation of the O-H bond. Furthermore, the time-resolved vibrational spectrum constructed by a wavelet transform of the structural coordinate auto-correlation function (WT-SCAF) illustrates that the O-H stretching mode of CH3OH(ads) shifts to below 3400 cm(-1) when the H atom of the O-H bond is closer to the buckled-up Si atom of the adjacent dimers. This is due to the fact that the noticeable attractive force between the H atom of the O-H bond and the dangling bond at the buckled-up Si atom of the adjacent dimers prompts the O-H bond to break and then leads to both CH3O and H species adsorbed on the buckled-down and buckled-up Si atoms, respectively | - |
dc.language | English | - |
dc.publisher | ROYAL SOC CHEMISTRY | - |
dc.subject | INITIO MOLECULAR-DYNAMICS | - |
dc.subject | HIGH-RESOLUTION PHOTOEMISSION | - |
dc.subject | CHEMICAL-VAPOR-DEPOSITION | - |
dc.subject | SI(100)-2 X-1 SURFACE | - |
dc.subject | THIN-FILM GROWTH | - |
dc.subject | TRANSFORM ANALYSIS | - |
dc.subject | SILICON | - |
dc.subject | SPECTROSCOPY | - |
dc.subject | SIMULATION | - |
dc.subject | ALCOHOLS | - |
dc.title | A novel theoretical study of thermally-induced reaction and vibration dynamics of methanol dissociative adsorption onto a Si(001) surface | - |
dc.type | Article | - |
dc.identifier.wosid | 000367953200078 | - |
dc.identifier.scopusid | 2-s2.0-84954065425 | - |
dc.type.rims | ART | - |
dc.citation.volume | 6 | - |
dc.citation.issue | 2 | - |
dc.citation.beginningpage | 1491 | - |
dc.citation.endingpage | 1502 | - |
dc.citation.publicationname | RSC ADVANCES | - |
dc.identifier.doi | 10.1039/c5ra22759c | - |
dc.contributor.localauthor | Lee, Yung Ting | - |
dc.contributor.nonIdAuthor | Lin, Jyh Shing | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | INITIO MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | HIGH-RESOLUTION PHOTOEMISSION | - |
dc.subject.keywordPlus | CHEMICAL-VAPOR-DEPOSITION | - |
dc.subject.keywordPlus | SI(100)-2 X-1 SURFACE | - |
dc.subject.keywordPlus | THIN-FILM GROWTH | - |
dc.subject.keywordPlus | TRANSFORM ANALYSIS | - |
dc.subject.keywordPlus | SILICON | - |
dc.subject.keywordPlus | SPECTROSCOPY | - |
dc.subject.keywordPlus | SIMULATION | - |
dc.subject.keywordPlus | ALCOHOLS | - |
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