First-principles study of the adsorption and reaction of 2,3-butanediol on Si(001)
DC Field | Value | Language |
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dc.contributor.author | Lee, Jun Ho | - |
dc.contributor.author | Cho, Jun Hyung | - |
dc.date.accessioned | 2022-12-21T06:34:53Z | - |
dc.date.available | 2022-12-21T06:34:53Z | - |
dc.date.created | 2022-08-26 | - |
dc.date.issued | 2007-09 | - |
dc.identifier.issn | 2469-9950 | - |
dc.identifier.uri | https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/179633 | - |
dc.description.abstract | The adsorption and reaction of 2,3-butanediol on the Si(001) surface are investigated by first-principles density-functional calculations within the generalized-gradient approximation. We consider the two different reaction pathways forming adsorptions on top of a single dimer (termed the "on-top" structure) and across the ends of two adjacent dimers in the same dimer row (termed the "end-bridge" structure). For both reaction pathways, the O atom of the hydroxyl group initially bonds to the down Si atom of the buckled dimer and, subsequently, O-H dissociation takes place. However, the reaction of another hydroxyl group shows a drastic difference between the two reaction pathways. Along the former reaction pathway, it is difficult to form the second Si - O bond because of a repulsive interaction between an O lone pair and a single Si dangling bond, thereby prohibiting formation of the on-top structure. On the other hand, along the latter reaction pathway, an O lone pair of the hydroxyl group is attracted to the down Si atom of a neighboring dimer, proceeding to the formation of the end-bridge structure. These results provide an explanation for a recent scanning tunneling microscope observation that 2,3-butanediol occupies predominantly the end-bridge structure. | - |
dc.language | 영어 | - |
dc.language.iso | en | - |
dc.publisher | AMER PHYSICAL SOC | - |
dc.title | First-principles study of the adsorption and reaction of 2,3-butanediol on Si(001) | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Cho, Jun Hyung | - |
dc.identifier.doi | 10.1103/PhysRevB.76.125302 | - |
dc.identifier.scopusid | 2-s2.0-34548775224 | - |
dc.identifier.wosid | 000249786500039 | - |
dc.identifier.bibliographicCitation | PHYSICAL REVIEW B, v.76, no.12, pp.1 - 5 | - |
dc.relation.isPartOf | PHYSICAL REVIEW B | - |
dc.citation.title | PHYSICAL REVIEW B | - |
dc.citation.volume | 76 | - |
dc.citation.number | 12 | - |
dc.citation.startPage | 1 | - |
dc.citation.endPage | 5 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.isOpenAccess | N | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Applied | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.subject.keywordPlus | SELF-CONSISTENT | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | SI(100) | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | SILICON(001) | - |
dc.identifier.url | https://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.125302 | - |
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